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

• ChemBase ID: 70730
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: N1[C@@H](C[C@@H](C1)O)C(=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-;/m0./s1
• InChIKey: KLGSHNXEUZOKHH-FHAQVOQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate hydrochloride

Database IDs

• CAS Number: 40126-30-5
• MDL Number: MFCD00237835
• PubChem SID: 162036443
• PubChem CID: 12764092

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

Physical Property

• Hydrophobicity(logP): -1.037

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%