benzyl (3S)-3-aminopiperidine-1-carboxylate

• ChemBase ID: 795754
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1CCN(C[C@H]1N)C(=O)OCc1ccccc1
• Canonical SMILES: N[C@H]1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c14-12-7-4-8-15(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2/t12-/m0/s1
• InChIKey: PBFBPDLWODIXHK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3S)-3-aminopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl (3S)-3-aminopiperidine-1-carboxylate
• Synonyms: (S)-Benzyl 3-aMinopiperidine-1-carboxylate

Database IDs

• CAS Number: 876461-55-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5497313
• LogD (pH = 7.4): -0.5463482
• Log P: 1.4294088
• Molar Refractivity: 65.6565 cm^3
• Polarizability: 25.9112 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%