ethyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate

• ChemBase ID: 175767
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: [C@@H]12[C@@H]([C@H](NC1)C(=O)OCC)CCC2
• Canonical SMILES: CCOC(=O)[C@H]1NC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C10H17NO2/c1-2-13-10(12)9-8-5-3-4-7(8)6-11-9/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1
• InChIKey: BFZUEHILBXRWGT-CIUDSAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
• IUPAC Traditional name: ethyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
• Synonyms: (1S,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 402958-25-2
• PubChem SID: 164231677
• PubChem CID: 53486407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0590115
• LogD (pH = 7.4): 0.63279927
• Log P: 1.116349
• Molar Refractivity: 49.324 cm^3
• Polarizability: 19.986265 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O236250

A bicyclic pyrrole derivative used in the preparation of hepatitis C virus (HCV) protease inhibitors.