tert-butyl N-{octahydrocyclopenta[c]pyrrol-4-yl}carbamate

• ChemBase ID: 281452
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C(=O)(NC1C2C(CC1)CNC2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC2C1CNC2
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-10-5-4-8-6-13-7-9(8)10/h8-10,13H,4-7H2,1-3H3,(H,14,15)
• InChIKey: HODGRZURVLFVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{octahydrocyclopenta[c]pyrrol-4-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{octahydrocyclopenta[c]pyrrol-4-yl}carbamate
• Synonyms: tert-butyl octahydrocyclopenta[c]pyrrol-4-ylcarbamate

Database IDs

• MDL Number: MFCD08234847
• PubChem SID: 180666983
• PubChem CID: 19691500

CALCULATED PROPERTIES

• Acid pKa: 15.163241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2768333
• LogD (pH = 7.4): -2.177412
• Log P: 0.9637612
• Molar Refractivity: 62.0776 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%