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

• ChemBase ID: 279162
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N1(C(=O)OC(C)(C)C)CC2C(C1)CCC2O
• Canonical SMILES: OC1CCC2C1CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-6-8-4-5-10(14)9(8)7-13/h8-10,14H,4-7H2,1-3H3
• InChIKey: LVSMJGHUOLKTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxy-octahydrocyclopenta[c]pyrrole-2-carboxylate
• IUPAC Traditional name: tert-butyl 4-hydroxy-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• Synonyms: tert-butyl 4-hydroxy-octahydrocyclopenta[c]pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD11973741
• PubChem SID: 164335072
• PubChem CID: 53393333

CALCULATED PROPERTIES

• Acid pKa: 14.898506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8617387
• LogD (pH = 7.4): 0.8617387
• Log P: 0.8617387
• Molar Refractivity: 60.5422 cm^3
• Polarizability: 23.921995 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%