tert-butyl (3S)-3-(pyridine-3-amido)piperidine-1-carboxylate

• ChemBase ID: 90743
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: n1cc(ccc1)C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@@H](C1)NC(=O)c1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-9-5-7-13(11-19)18-14(20)12-6-4-8-17-10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3,(H,18,20)/t13-/m0/s1
• InChIKey: YORIYSJOICNDHG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(pyridine-3-amido)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(pyridine-3-amido)piperidine-1-carboxylate
• Synonyms: tert-Butyl (3S)-3-{[(pyridin-3-yl)carbonyl]amino}piperidine-1-carboxylate; (3S)-1-(tert-Butoxycarbonyl)-3-{[(pyridin-3-yl)carbonyl]amino}piperidine; (3S)-3-{[(Pyridin-3-yl)carbonyl]amino}piperidine, N1-BOC protected

Database IDs

• PubChem SID: 162104851
• PubChem CID: 53256903

CALCULATED PROPERTIES

• Acid pKa: 13.930816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2091624
• LogD (pH = 7.4): 1.2141794
• Log P: 1.2142439
• Molar Refractivity: 82.8069 cm^3
• Polarizability: 31.880106 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful