benzyl 4-[(3-{[(tert-butoxy)carbonyl]amino}propyl)amino]piperidine-1-carboxylate

• ChemBase ID: 54857
• Molecular Formular: C21H33N3O4
• Molecular Mass: 391.50442
• Monoisotopic Mass: 391.24710655
• SMILES: C(=O)(N1CCC(CC1)NCCCNC(=O)OC(C)(C)C)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)NCCCNC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C21H33N3O4/c1-21(2,3)28-19(25)23-13-7-12-22-18-10-14-24(15-11-18)20(26)27-16-17-8-5-4-6-9-17/h4-6,8-9,18,22H,7,10-16H2,1-3H3,(H,23,25)
• InChIKey: VJBBZKXRUFDAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[(3-{[(tert-butoxy)carbonyl]amino}propyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-({3-[(tert-butoxycarbonyl)amino]propyl}amino)piperidine-1-carboxylate
• Synonyms: benzyl 4-[(3-{[(tert-butoxy)carbonyl]amino}propyl)amino]piperidine-1-carboxylate; Benzyl 4-[(3-{[(tert-butoxy)carbonyl]amino}propyl) amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD18904302
• PubChem SID: 162059620
• PubChem CID: 46223335

CALCULATED PROPERTIES

• Acid pKa: 15.64207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0717752
• LogD (pH = 7.4): -0.61137176
• Log P: 2.1596596
• Molar Refractivity: 108.3401 cm^3
• Polarizability: 42.555096 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%