methyl (2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylate

• ChemBase ID: 71333
• Molecular Formular: C9H13NO5
• Molecular Mass: 215.20322
• Monoisotopic Mass: 215.07937252
• SMILES: N1(C(=O)C(=O)OC)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)C(=O)OC
• InChI: InChI=1S/C9H13NO5/c1-14-8(12)6-4-3-5-10(6)7(11)9(13)15-2/h6H,3-5H2,1-2H3/t6-/m0/s1
• InChIKey: WLWORZVYEMZTCS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S)-1-(2-methoxy-2-oxoacetyl)-pyrrolidine-2-carboxylate; methyl (2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carboxylate

Database IDs

• CAS Number: 139419-63-9
• MDL Number: MFCD02179272
• PubChem SID: 162036923
• PubChem CID: 10921878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0024835437
• LogD (pH = 7.4): -0.0024835437
• Log P: -0.0024835437
• Molar Refractivity: 48.9633 cm^3
• Polarizability: 19.506039 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%