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

• ChemBase ID: 294505
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: O=C([C@H]1NC[C@H]2[C@@H]1CCC2)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@H]1NC[C@H]2[C@@H]1CCC2.Cl
• InChI: InChI=1S/C10H17NO2.ClH/c1-2-13-10(12)9-8-5-3-4-7(8)6-11-9;/h7-9,11H,2-6H2,1H3;1H/t7-,8-,9-;/m0./s1
• InChIKey: CHVSZCHUIDYZIU-YWUTZLAHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1147103-42-1
• PubChem SID: 180680036
• PubChem CID: 72183111

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

PROPERTIES

Product Information

• Purity: 95+%