methyl 3-amino-1-benzylpiperidine-3-carboxylate

• ChemBase ID: 236763
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C1(C(=O)OC)(CN(Cc2ccccc2)CCC1)N
• Canonical SMILES: COC(=O)C1(N)CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c1-18-13(17)14(15)8-5-9-16(11-14)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,15H2,1H3
• InChIKey: RVOVJXXETIQTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-1-benzylpiperidine-3-carboxylate
• IUPAC Traditional name: methyl 3-amino-1-benzylpiperidine-3-carboxylate
• Synonyms: methyl 3-amino-1-benzylpiperidine-3-carboxylate; 3-AMINO-1-BENZYL-PIPERIDINE-3-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 885270-29-1
• MDL Number: MFCD04114484
• PubChem SID: 164292673
• PubChem CID: 53249799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4519519
• LogD (pH = 7.4): 0.29656753
• Log P: 1.4352478
• Molar Refractivity: 70.6552 cm^3
• Polarizability: 28.147392 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%; 98%