benzyl 4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

• ChemBase ID: 288916
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C(=O)(OCc1ccccc1)N1CCC(CC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H21NO4/c1-20-15(18)11-13-7-9-17(10-8-13)16(19)21-12-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
• InChIKey: BQZCKUIDFAVCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
• Synonyms: Methyl N-Cbz-4-piperidineacetate

Database IDs

• CAS Number: 170737-53-8
• MDL Number: MFCD02179006
• PubChem SID: 180674447
• PubChem CID: 40429392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1684341
• LogD (pH = 7.4): 2.1684341
• Log P: 2.1684341
• Molar Refractivity: 78.2216 cm^3
• Polarizability: 30.693327 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%