benzyl 4-amino-4-cyanopiperidine-1-carboxylate

• ChemBase ID: 290551
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: O=C(N1CCC(C#N)(N)CC1)OCc1ccccc1
• Canonical SMILES: N#CC1(N)CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17N3O2/c15-11-14(16)6-8-17(9-7-14)13(18)19-10-12-4-2-1-3-5-12/h1-5H,6-10,16H2
• InChIKey: GRHDPIWPOMOSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-amino-4-cyanopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-amino-4-cyanopiperidine-1-carboxylate
• Synonyms: Benzyl 4-amino-4-cyanopiperidine-1-carboxylate

Database IDs

• CAS Number: 331281-15-3
• MDL Number: MFCD14582465
• PubChem SID: 180676082
• PubChem CID: 53217057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33164465
• LogD (pH = 7.4): 0.6807526
• Log P: 0.7360852
• Molar Refractivity: 70.981 cm^3
• Polarizability: 27.602728 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%