methyl 2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-5-formylbenzoate

• ChemBase ID: 112954
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: c1(c(N2CC(NC(=O)OC(C)(C)C)CCC2)ccc(c1)C=O)C(=O)OC
• Canonical SMILES: O=Cc1ccc(c(c1)C(=O)OC)N1CCCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)20-14-6-5-9-21(11-14)16-8-7-13(12-22)10-15(16)17(23)25-4/h7-8,10,12,14H,5-6,9,11H2,1-4H3,(H,20,24)
• InChIKey: BEVQLMNMQJSUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-5-formylbenzoate
• IUPAC Traditional name: methyl 2-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-5-formylbenzoate
• Synonyms: methyl 2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-5-formylbenzoate

Database IDs

• MDL Number: MFCD19381753
• PubChem SID: 162097778
• PubChem CID: 66545151

CALCULATED PROPERTIES

• Acid pKa: 14.180381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9579458
• LogD (pH = 7.4): 2.957947
• Log P: 2.957947
• Molar Refractivity: 99.1299 cm^3
• Polarizability: 37.41337 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C

Product Information

• Purity: >95%