methyl 3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate hydrochloride

• ChemBase ID: 286434
• Molecular Formular: C10H19ClN2O3
• Molecular Mass: 250.72246
• Monoisotopic Mass: 250.10842016
• SMILES: C1(C(=O)NCCN1CCC(=O)OC)(C)C.Cl
• Canonical SMILES: COC(=O)CCN1CCNC(=O)C1(C)C.Cl
• InChI: InChI=1S/C10H18N2O3.ClH/c1-10(2)9(14)11-5-7-12(10)6-4-8(13)15-3;/h4-7H2,1-3H3,(H,11,14);1H
• InChIKey: MVEDJGDZGFIWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate hydrochloride
• Synonyms: methyl 3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD22056481
• PubChem SID: 180671965
• PubChem CID: 72140415

CALCULATED PROPERTIES

• Acid pKa: 14.189724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4817516
• LogD (pH = 7.4): -0.30929297
• Log P: -0.22421849
• Molar Refractivity: 55.5829 cm^3
• Polarizability: 21.962282 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.216

Product Information

• Purity: 95%