benzyl 4-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]piperidine-1-carboxylate

• ChemBase ID: 54856
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: C(=O)(N1CCC(CC1)NCCNC(=O)OC(C)(C)C)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)NCCNC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C20H31N3O4/c1-20(2,3)27-18(24)22-12-11-21-17-9-13-23(14-10-17)19(25)26-15-16-7-5-4-6-8-16/h4-8,17,21H,9-15H2,1-3H3,(H,22,24)
• InChIKey: MMPPFABFCSYSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-({2-[(tert-butoxycarbonyl)amino]ethyl}amino)piperidine-1-carboxylate
• Synonyms: benzyl 4-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]piperidine-1-carboxylate; Benzyl 4-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)-amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD18904301
• PubChem SID: 162059619
• PubChem CID: 46223334

CALCULATED PROPERTIES

• Acid pKa: 14.980881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0910987
• LogD (pH = 7.4): -0.10537474
• Log P: 2.0996997
• Molar Refractivity: 103.4747 cm^3
• Polarizability: 40.71682 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%