2-{4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}acetic acid

• ChemBase ID: 120898
• Molecular Formular: C10H19N3O3
• Molecular Mass: 229.27616
• Monoisotopic Mass: 229.14264148
• SMILES: C(=O)(CN1CCN(CC(=O)O)CC1)N(C)C
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)CC(=O)O)C
• InChI: InChI=1S/C10H19N3O3/c1-11(2)9(14)7-12-3-5-13(6-4-12)8-10(15)16/h3-8H2,1-2H3,(H,15,16)
• InChIKey: JSCYPZRQSWFMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: {4-[(dimethylcarbamoyl)methyl]piperazin-1-yl}acetic acid
• Synonyms: 2-(4-(2-(dimethylamino)-2-oxoethyl)piperazin-1-yl)acetic acid

Database IDs

• PubChem SID: 162215251
• PubChem CID: 43397388

CALCULATED PROPERTIES

• Acid pKa: 0.4400142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0838776
• LogD (pH = 7.4): -4.139819
• Log P: -4.084143
• Molar Refractivity: 59.823 cm^3
• Polarizability: 23.248636 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true