![methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate structure](/static/products/6136/613658-84-7.webp)
methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate
TL;DR: methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate (CAS 613658-84-7) is a chemical compound with molecular formula C18H21NO5 and molecular weight 331.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
Also Known As: methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate, methyl 2-((4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamido)benzoate, methyl 2-[(1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carbonyl)amino]benzoate, methyl 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptyl)carbonylamino]benzo ate
| Molecular Formula | C18H21NO5 |
|---|---|
| Molecular Weight | 331.14 g/mol |
| LogP | 2.5336 |
| Topological Polar Surface Area | 81.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 331.14197 |
| Heavy Atoms | 24 |
| Complexity | 740.6796 |
Chemical Identifiers
| CAS Number | 613658-84-7 |
|---|---|
| SMILES | CC1(C2(CCC1(OC2=O)C(=O)NC3=CC=CC=C3C(=O)OC)C)C |
Product Overview
methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate (CAS 613658-84-7), with molecular formula C18H21NO5 and molecular weight 331.14 g/mol. IUPAC: methyl 2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate.
Chemical Property Profile of methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate
Property Insights of methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate
The XLogP value of 2.5336 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate. The TPSA of 81.7 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate. Following Lipinski's Rule of Five, methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate has 1 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 methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate?
The CAS number of methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate is 613658-84-7.
What is the molecular formula of methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate?
The molecular formula of methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate is C18H21NO5.
What is the molecular weight of methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate?
The molecular weight of methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate is 331.14 g/mol.
Where can I buy methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate?
You can request a quote for methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-{[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.