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

• ChemBase ID: 54730
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1(c(N2CC(NC(=O)OC(C)(C)C)CCC2)ccc(c1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)ccc1N1CCCC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27N3O4/c1-18(2,3)25-17(23)20-13-6-5-9-21(11-13)15-8-7-12(19)10-14(15)16(22)24-4/h7-8,10,13H,5-6,9,11,19H2,1-4H3,(H,20,23)
• InChIKey: XPSFIVSQIMNRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)benzoate
• IUPAC Traditional name: methyl 5-amino-2-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}benzoate
• Synonyms: 4-{3-[(tert-Butoxycarbonyl)amino]piperidin-1-yl}-3-(methoxycarbonyl)aniline; 3-Amino-1-[4-amino-2-(methoxycarbonyl)phenyl]piperidine, 3-BOC protected; Methyl 5-amino-2-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}benzoate 95+%; methyl 5-amino-2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)benzoate; Methyl 5-amino-2-(3-{[(tert-butoxy)carbonyl]-amino}piperidin-1-yl)benzoate

Database IDs

• MDL Number: MFCD18803532
• PubChem SID: 162059493
• PubChem CID: 53396416

CALCULATED PROPERTIES

• Acid pKa: 14.485095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3818626
• LogD (pH = 7.4): 2.4160647
• Log P: 2.4165187
• Molar Refractivity: 97.2463 cm^3
• Polarizability: 36.645958 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: < 50 °C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%