2-(3-amino-2-oxopiperidin-1-yl)-N,N-dimethylacetamide

• ChemBase ID: 242630
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: N1(C(=O)C(N)CCC1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCCC(C1=O)N
• InChI: InChI=1S/C9H17N3O2/c1-11(2)8(13)6-12-5-3-4-7(10)9(12)14/h7H,3-6,10H2,1-2H3
• InChIKey: GUAGZIRYDMCJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-2-oxopiperidin-1-yl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(3-amino-2-oxopiperidin-1-yl)-N,N-dimethylacetamide
• Synonyms: 2-(3-amino-2-oxopiperidin-1-yl)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD19679457
• PubChem SID: 164298540
• PubChem CID: 64238570

CALCULATED PROPERTIES

• Acid pKa: 19.544827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.257944
• LogD (pH = 7.4): -2.5737026
• Log P: -1.7709194
• Molar Refractivity: 52.6055 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.506

Product Information

• Purity: 95%