ethyl 1-[4-amino-2-(methoxycarbonyl)phenyl]piperidine-4-carboxylate

• ChemBase ID: 42459
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: c1(c(N2CCC(C(=O)OCC)CC2)ccc(c1)N)C(=O)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1C(=O)OC)N
• InChI: InChI=1S/C16H22N2O4/c1-3-22-15(19)11-6-8-18(9-7-11)14-5-4-12(17)10-13(14)16(20)21-2/h4-5,10-11H,3,6-9,17H2,1-2H3
• InChIKey: DOKVOAZXYQYIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[4-amino-2-(methoxycarbonyl)phenyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[4-amino-2-(methoxycarbonyl)phenyl]piperidine-4-carboxylate
• Synonyms: Ethyl 1-[4-amino-2-(methoxycarbonyl)phenyl]-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD03791246
• PubChem SID: 162047222
• PubChem CID: 2764433

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7899431
• LogD (pH = 7.4): 1.8311024
• Log P: 1.8316534
• Molar Refractivity: 85.1119 cm^3
• Polarizability: 31.82676 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%