tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate

• ChemBase ID: 90696
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: N1(CCC[C@@H](C1)NC(=O)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC(=O)N[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O3/c1-9(15)13-10-6-5-7-14(8-10)11(16)17-12(2,3)4/h10H,5-8H2,1-4H3,(H,13,15)/t10-/m0/s1
• InChIKey: IRYIEVNNJRRABT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate
• Synonyms: (3S)-3-(Acetylamino)piperidine, N1-BOC protected; (3S)-3-Acetamido-1-(tert-butoxycarbonyl)piperidine; tert-Butyl (3S)-3-(acetylamino)piperidine-1-carboxylate; (3S)-3-Acetamidopiperidine, N1-BOC protected

Database IDs

• PubChem SID: 162104797
• PubChem CID: 53256890

CALCULATED PROPERTIES

• Acid pKa: 15.804552
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5777415
• LogD (pH = 7.4): 0.5777419
• Log P: 0.5777419
• Molar Refractivity: 64.2933 cm^3
• Polarizability: 25.249878 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful