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

• ChemBase ID: 21281
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: [C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccccc1.Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccccc1.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c1-15-12(14)11-7-10(8-13-11)16-9-5-3-2-4-6-9;/h2-6,10-11,13H,7-8H2,1H3;1H/t10-,11-;/m0./s1
• InChIKey: DRULTGGYJWUCKF-ACMTZBLWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08690637
• PubChem SID: 160984588
• PubChem CID: 45075583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16346166
• LogD (pH = 7.4): 1.1795408
• Log P: 1.2352066
• Molar Refractivity: 58.4112 cm^3
• Polarizability: 23.621117 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false