methyl (2S,4S)-4-(benzoyloxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 45884
• Molecular Formular: C13H16ClNO4
• Molecular Mass: 285.72344
• Monoisotopic Mass: 285.07678568
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)c1ccccc1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)OC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C13H15NO4.ClH/c1-17-13(16)11-7-10(8-14-11)18-12(15)9-5-3-2-4-6-9;/h2-6,10-11,14H,7-8H2,1H3;1H/t10-,11-;/m0./s1
• InChIKey: UZAWWWQLPZLVOJ-ACMTZBLWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559850
• PubChem SID: 162050647
• PubChem CID: 56829598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52353144
• LogD (pH = 7.4): 1.3622708
• Log P: 1.3963549
• Molar Refractivity: 63.9733 cm^3
• Polarizability: 25.544788 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false