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

• ChemBase ID: 45643
• Molecular Formular: C9H16ClNO5
• Molecular Mass: 253.68004
• Monoisotopic Mass: 253.0717003
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)COC
• Canonical SMILES: COCC(=O)O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
• InChI: InChI=1S/C9H15NO5.ClH/c1-13-5-8(11)15-6-3-7(10-4-6)9(12)14-2;/h6-7,10H,3-5H2,1-2H3;1H/t6-,7-;/m0./s1
• InChIKey: UCPRTBCWPPSULS-LEUCUCNGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559690
• PubChem SID: 162050406
• PubChem CID: 56829456

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.8660605
• Log P: -0.8319411
• Molar Refractivity: 49.7562 cm^3
• Polarizability: 20.46408 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.705168

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false