tert-butyl (3R)-3-[2-(dimethylamino)acetamido]piperidine-1-carboxylate

• ChemBase ID: 91349
• Molecular Formular: C14H27N3O3
• Molecular Mass: 285.38248
• Monoisotopic Mass: 285.20524174
• SMILES: N1(C[C@@H](CCC1)NC(=O)CN(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: CN(CC(=O)N[C@@H]1CCCN(C1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)17-8-6-7-11(9-17)15-12(18)10-16(4)5/h11H,6-10H2,1-5H3,(H,15,18)/t11-/m1/s1
• InChIKey: SOYNWULUYQZNKB-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-[2-(dimethylamino)acetamido]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-[2-(dimethylamino)acetamido]piperidine-1-carboxylate
• Synonyms: (3S)-1-(tert-Butoxycarbonyl)-3-[2-(dimethylamino)acetamido]piperidine; (3S)-3-[2-(Dimethylamino)acetamido]piperidine, N1-BOC protected; tert-Butyl (3S)-3-[2-(Dimethylamino)(acetylamino)]piperidine-1-carboxylate

Database IDs

• PubChem SID: 162104878
• PubChem CID: 53256455

CALCULATED PROPERTIES

• Acid pKa: 15.584813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5233688
• LogD (pH = 7.4): 0.11448443
• Log P: 0.4692404
• Molar Refractivity: 77.7223 cm^3
• Polarizability: 30.446735 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful