benzyl 4-aminopiperidine-1-carboxylate

• ChemBase ID: 69288
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(CCC(CC1)N)C(=O)OCc1ccccc1
• Canonical SMILES: NC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2
• InChIKey: YYIQGSYCCNQAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-aminopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-aminopiperidine-1-carboxylate
• Synonyms: 1-N-Cbz-4-Aminopiperidine; 4-Amino-piperidine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 120278-07-1
• MDL Number: MFCD05863884
• PubChem SID: 162035015
• PubChem CID: 17846640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0458179
• LogD (pH = 7.4): -1.4768238
• Log P: 0.97200584
• Molar Refractivity: 65.8773 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+%; 97%