(2S)-1-(2-chloroacetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 53923
• Molecular Formular: C7H10ClNO3
• Molecular Mass: 191.6122
• Monoisotopic Mass: 191.03492087
• SMILES: [C@H]1(CCCN1C(=O)CCl)C(=O)O
• Canonical SMILES: ClCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C7H10ClNO3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4H2,(H,11,12)/t5-/m0/s1
• InChIKey: LXDUOIDIFSKLNB-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00046089; MFCD00239135
• PubChem SID: 162058686
• PubChem CID: 2795121

CALCULATED PROPERTIES

• Acid pKa: 3.6173184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8285037
• LogD (pH = 7.4): -3.2867727
• Log P: 0.050144676
• Molar Refractivity: 42.3834 cm^3
• Polarizability: 16.64663 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: tech