tert-butyl (3S)-3-{[(benzyloxy)carbonyl]amino}piperidine-1-carboxylate

• ChemBase ID: 288073
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: O=C(N[C@@H]1CN(C(=O)OC(C)(C)C)CCC1)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H]1CCCN(C1)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-11-7-10-15(12-20)19-16(21)23-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21)/t15-/m0/s1
• InChIKey: DPJNXCVNNCIYKQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-{[(benzyloxy)carbonyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-{[(benzyloxy)carbonyl]amino}piperidine-1-carboxylate
• Synonyms: (S)-1-Boc-3-(Cbz-amino)piperidine

Database IDs

• CAS Number: 1002360-09-9
• PubChem SID: 180673604
• PubChem CID: 27281783

CALCULATED PROPERTIES

• Acid pKa: 14.608889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9215062
• LogD (pH = 7.4): 2.9215062
• Log P: 2.9215062
• Molar Refractivity: 90.5295 cm^3
• Polarizability: 35.513367 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%