1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile
TL;DR: 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile (CAS 55712-07-7) is a chemical compound with molecular formula C13H22N2O2 and molecular weight 238.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-ditert-butyl-2-methoxy-4-oxoazetidine-3-carbonitrile
Also Known As: 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile, 1,3-Di-t-butyl-3-cyano-4-methoxy-2-azetidinone, 1,3-Di-t-butyl-3-cyano-4-methoxy-2-azetidin, 1,3-ditert-butyl-2-methoxy-4-oxoazetidine-3-carbonitrile, 1,3-Di-tert-butyl-3-cyano-4-methoxy-2-azetidinone
| Molecular Formula | C13H22N2O2 |
|---|---|
| Molecular Weight | 238.17 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 53.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 238.16812 |
| Heavy Atoms | 17 |
| Complexity | 380.0 |
Chemical Identifiers
| CAS Number | 55712-07-7 |
|---|---|
| SMILES | CC(C)(C)C1(C(N(C1=O)C(C)(C)C)OC)C#N |
| InChIKey | GDWHQSXVAUJXHG-UHFFFAOYSA-N |
Product Overview
1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile (CAS 55712-07-7), with molecular formula C13H22N2O2 and molecular weight 238.17 g/mol. IUPAC: 1,3-ditert-butyl-2-methoxy-4-oxoazetidine-3-carbonitrile.
Chemical Property Profile of 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile
Property Insights of 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile. With a topological polar surface area (TPSA) of 53.3 Ų, 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile has 0 hydrogen bond donor(s) and 3 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 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile?
The CAS number of 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile is 55712-07-7.
What is the molecular formula of 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile?
The molecular formula of 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile is C13H22N2O2.
What is the molecular weight of 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile?
The molecular weight of 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile is 238.17 g/mol.
Where can I buy 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile?
You can request a quote for 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Ditert-butyl-2-methoxy-4-oxo-3-azetidinecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.