tert-butyl 5-oxo-octahydrocyclopenta[c]pyrrole-2-carboxylate

• ChemBase ID: 287405
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: N1(CC2C(C1)CC(=O)C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2C(C1)CC(=O)C2)OC(C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13/h8-9H,4-7H2,1-3H3
• InChIKey: GGNDIMLSSMWKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-oxo-octahydrocyclopenta[c]pyrrole-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-oxo-hexahydrocyclopenta[c]pyrrole-2-carboxylate
• Synonyms: N-Boc-Hexahydro-5-oxocyclopenta[c]pyrrole

Database IDs

• CAS Number: 148404-28-8
• MDL Number: MFCD11616063
• PubChem SID: 180672936
• PubChem CID: 10998690

CALCULATED PROPERTIES

• Acid pKa: 19.325272
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0276828
• LogD (pH = 7.4): 1.0276828
• Log P: 1.0276828
• Molar Refractivity: 59.6129 cm^3
• Polarizability: 23.380445 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%