methyl 2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-2-phenylacetate

• ChemBase ID: 41506
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C(=O)(NC1CCN(C(C(=O)OC)c2ccccc2)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)C(c1ccccc1)N1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)20-15-10-12-21(13-11-15)16(17(22)24-4)14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,20,23)
• InChIKey: ZBZCXRUKPZPMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-2-phenylacetate
• IUPAC Traditional name: methyl 2-{4-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-2-phenylacetate
• Synonyms: methyl 2-{4-[(tert-butoxycarbonyl)amino]piperidino}-2-phenylacetate; Methyl 2-{4-[(tert-butoxycarbonyl)amino]-piperidino}-2-phenylacetate

Database IDs

• MDL Number: MFCD09152694
• PubChem SID: 162046269
• PubChem CID: 24213736

CALCULATED PROPERTIES

• Acid pKa: 14.992748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6058803
• LogD (pH = 7.4): 2.421841
• Log P: 2.4537513
• Molar Refractivity: 95.4545 cm^3
• Polarizability: 37.734562 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%