tert-butyl 4-oxo-octahydrocyclopenta[c]pyrrole-2-carboxylate

• ChemBase ID: 65225
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: C1N(CC2C1CCC2=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2C(C1)CCC2=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-8-4-5-10(14)9(8)7-13/h8-9H,4-7H2,1-3H3
• InChIKey: MZQZNAQWIOWKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxo-octahydrocyclopenta[c]pyrrole-2-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxo-hexahydrocyclopenta[c]pyrrole-2-carboxylate
• Synonyms: 4-Oxohexahydrocyclopenta[c]pyrrole-2-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 879686-42-7
• MDL Number: MFCD06658358
• PubChem SID: 162030964
• PubChem CID: 42614589

CALCULATED PROPERTIES

• Acid pKa: 19.266289
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3616036
• LogD (pH = 7.4): 1.3616036
• Log P: 1.3616036
• Molar Refractivity: 59.5618 cm^3
• Polarizability: 23.380445 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%