ethyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 797056
• Molecular Formular: C7H14ClNO3
• Molecular Mass: 195.64396
• Monoisotopic Mass: 195.06622099
• SMILES: Cl.N1[C@H](C[C@H](C1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1C[C@H](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/t5-,6-;/m1./s1
• InChIKey: HHXSZDXMSRXWJV-KGZKBUQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
• Synonyms: (2S,4R)-Ethyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride

Database IDs

• CAS Number: 33996-30-4

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

Product Information

• Purity: 97%