1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))-
TL;DR: 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))- (CAS 86063-67-4) is a chemical compound with molecular formula C13H18N2O4S and molecular weight 298.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5S,6R)-6-(1-hydroxyethyl)-7-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Also Known As: 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))-, (5S,6R)-6-(1-hydroxyethyl)-7-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, (5S,6R)-6-(1-Hydroxyethyl)-7-oxo-3-{[(3R)-pyrrolidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-Hydroxyethyl)-7-oxo-3-[(pyrrolidin-3-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, RefChem:227629
| Molecular Formula | C13H18N2O4S |
|---|---|
| Molecular Weight | 298.10 g/mol |
| LogP | -0.0108 |
| Topological Polar Surface Area | 89.87 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 298.09872 |
| Heavy Atoms | 20 |
| Complexity | 484.76282 |
Chemical Identifiers
| CAS Number | 86063-67-4 |
|---|---|
| SMILES | CC([C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)S[C@@H]3CCNC3)O |
Product Overview
1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))- (CAS 86063-67-4), with molecular formula C13H18N2O4S and molecular weight 298.10 g/mol. IUPAC: (5S,6R)-6-(1-hydroxyethyl)-7-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
Chemical Property Profile of 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))-
Property Insights of 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))-
The XLogP value of -0.0108 indicates that 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 89.87 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))-. Following Lipinski's Rule of Five, 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))- has 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))-?
The CAS number of 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))- is 86063-67-4.
What is the molecular formula of 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))-?
The molecular formula of 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))- is C13H18N2O4S.
What is the molecular weight of 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))-?
The molecular weight of 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))- is 298.10 g/mol.
Where can I buy 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))-?
You can request a quote for 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))-?
Yes, KEHONG BIO provides custom synthesis services for 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-, (5S-(5-alpha,6-beta(S*)))- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.