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

• ChemBase ID: 78238
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: N1C[C@H](O)C[C@@H]1C(=O)OC.Cl
• Canonical SMILES: COC(=O)[C@H]1C[C@H](CN1)O.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c1-10-6(9)5-2-4(8)3-7-5;/h4-5,7-8H,2-3H2,1H3;1H/t4-,5-;/m1./s1
• InChIKey: KLGSHNXEUZOKHH-TYSVMGFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
• Synonyms: (2R,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride; trans-4-Hydroxy-D-proline methyl ester hydrochloride; (2R,4S)-4-Hydroxy-2-(methoxycarbonyl)pyrrolidine hydrochloride; Methyl (2R,4S)-4-hydroxypyrrolidine-2-carboxylate hydrochloride; (2R,4R)-4-Hydroxy-2-(methoxycarbonyl)pyrrolidine hydrochloride; cis-4-Hydroxy-D-proline methyl ester hydrochloride; Methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride; (2S,4R)-Methyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride

Database IDs

• CAS Number: 114676-59-4; 40216-83-9; 481704-21-6
• MDL Number: MFCD00135747; MFCD00082536
• PubChem SID: 162043028
• PubChem CID: 12764090

CALCULATED PROPERTIES

• Acid pKa: 14.824049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3892863
• LogD (pH = 7.4): -1.1908027
• Log P: -1.098945
• Molar Refractivity: 34.1513 cm^3
• Polarizability: 14.034403 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%