methyl (2S,4S)-4-[(2-phenylacetyl)oxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 45704
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)OC(=O)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H17NO4.ClH/c1-18-14(17)12-8-11(9-15-12)19-13(16)7-10-5-3-2-4-6-10;/h2-6,11-12,15H,7-9H2,1H3;1H/t11-,12-;/m0./s1
• InChIKey: LGXSBWVJVZLYRS-FXMYHANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[(2-phenylacetyl)oxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[(2-phenylacetyl)oxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[(2-phenylacetyl)oxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559739
• PubChem SID: 162050467
• PubChem CID: 56829490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3032455
• LogD (pH = 7.4): 1.1423967
• Log P: 1.1765202
• Molar Refractivity: 68.0247 cm^3
• Polarizability: 27.40527 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false