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

• ChemBase ID: 45662
• Molecular Formular: C8H13Cl2NO4
• Molecular Mass: 258.09912
• Monoisotopic Mass: 257.02216326
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)CCl
• Canonical SMILES: ClCC(=O)O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
• InChI: InChI=1S/C8H12ClNO4.ClH/c1-13-8(12)6-2-5(4-10-6)14-7(11)3-9;/h5-6,10H,2-4H2,1H3;1H/t5-,6-;/m0./s1
• InChIKey: QOBMOAWGMFHOBB-GEMLJDPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559702
• PubChem SID: 162050425
• PubChem CID: 56829464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9937309
• LogD (pH = 7.4): -0.15459764
• Log P: -0.12047575
• Molar Refractivity: 48.056 cm^3
• Polarizability: 19.808033 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