tert-butyl (3S)-3-(2-methylpropanamido)piperidine-1-carboxylate

• ChemBase ID: 90699
• Molecular Formular: C14H26N2O3
• Molecular Mass: 270.36784
• Monoisotopic Mass: 270.1943427
• SMILES: N1(CCC[C@@H](C1)NC(=O)C(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C(C)C)N[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O3/c1-10(2)12(17)15-11-7-6-8-16(9-11)13(18)19-14(3,4)5/h10-11H,6-9H2,1-5H3,(H,15,17)/t11-/m0/s1
• InChIKey: DNFOKHIIJKALAW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(2-methylpropanamido)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(2-methylpropanamido)piperidine-1-carboxylate
• Synonyms: (3S)-1-(tert-Butoxycarbonyl)-3-(isobutyramido)piperidine; tert-Butyl (3S)-3-[(2-methylpropanoyl)amino]piperidine-1-carboxylate; (3S)-3-(Isobutanoylamino)piperidine, N1-BOC protected

Database IDs

• PubChem SID: 162104799
• PubChem CID: 53256893

CALCULATED PROPERTIES

• Acid pKa: 15.799924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8212628
• LogD (pH = 7.4): 1.821264
• Log P: 1.821264
• Molar Refractivity: 73.4947 cm^3
• Polarizability: 28.917408 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful