(2S)-1-(2-chloroacetyl)pyrrolidine-2-carboxamide

• ChemBase ID: 53924
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: [C@H]1(CCCN1C(=O)CCl)C(=O)N
• Canonical SMILES: ClCC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C7H11ClN2O2/c8-4-6(11)10-3-1-2-5(10)7(9)12/h5H,1-4H2,(H2,9,12)/t5-/m0/s1
• InChIKey: YKDRUBGIBPCRBH-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(2-chloroacetyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(2-chloroacetyl)pyrrolidine-2-carboxamide
• Synonyms: (S)-1-(2-Chloro-acetyl)-pyrrolidine-2-carboxylic acid amide; (S)-1-(2-Chloroacetyl)pyrrolidine-2-carboxamide

Database IDs

• CAS Number: 214398-99-9
• MDL Number: MFCD11845729
• PubChem SID: 162058687
• PubChem CID: 11816344

CALCULATED PROPERTIES

• Acid pKa: 15.051043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7567979
• LogD (pH = 7.4): -0.7567979
• Log P: -0.7567979
• Molar Refractivity: 44.2056 cm^3
• Polarizability: 17.27922 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%