3-(carboxymethyl)pyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 243373
• Molecular Formular: C7H12ClNO4
• Molecular Mass: 209.62748
• Monoisotopic Mass: 209.04548555
• SMILES: C1(C(=O)O)(CC(=O)O)CNCC1.Cl
• Canonical SMILES: OC(=O)CC1(CCNC1)C(=O)O.Cl
• InChI: InChI=1S/C7H11NO4.ClH/c9-5(10)3-7(6(11)12)1-2-8-4-7;/h8H,1-4H2,(H,9,10)(H,11,12);1H
• InChIKey: HFXUZBPQNXOXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)pyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-(carboxymethyl)pyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: 3-(carboxymethyl)pyrrolidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22578660
• PubChem SID: 164299283
• PubChem CID: 71757238

CALCULATED PROPERTIES

• Acid pKa: 3.1267092
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6237957
• LogD (pH = 7.4): -5.305132
• Log P: -3.2639778
• Molar Refractivity: 39.0877 cm^3
• Polarizability: 15.608209 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.099

Product Information

• Purity: 95%