ethyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 31460
• Molecular Formular: C7H14ClNO3
• Molecular Mass: 195.64396
• Monoisotopic Mass: 195.06622099
• SMILES: N1C(C(=O)OCC)CC(C1)O.Cl
• Canonical SMILES: CCOC(=O)C1CC(CN1)O.Cl
• InChI: InChI=1S/C7H13NO3.ClH/c1-2-11-7(10)6-3-5(9)4-8-6;/h5-6,8-9H,2-4H2,1H3;1H
• InChIKey: HHXSZDXMSRXWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride
• Synonyms: 4-Hydroxy-pyrrolidine-2-carboxylic acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD11506578
• PubChem SID: 160994767
• PubChem CID: 23291110

CALCULATED PROPERTIES

• Acid pKa: 14.824049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0320528
• LogD (pH = 7.4): -0.8339084
• Log P: -0.742137
• Molar Refractivity: 38.8999 cm^3
• Polarizability: 15.858429 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false