benzyl 3-aminopiperidine-1-carboxylate

• ChemBase ID: 68913
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(CC(CCC1)N)C(=O)OCc1ccccc1
• Canonical SMILES: NC1CCCN(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
• InChIKey: PBFBPDLWODIXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-aminopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-aminopiperidine-1-carboxylate
• Synonyms: Benzyl 3-aminopiperidine-1-carboxylate; 3-Aminopiperidine, N1-CBZ protected 97%; 3-Amino-1-N-Cbz-piperidine; 3-Amino-piperidine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 711002-74-3
• MDL Number: MFCD03001672
• PubChem SID: 162034643
• PubChem CID: 2756612

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%