methyl (2R)-5-oxopyrrolidine-2-carboxylate

• ChemBase ID: 286693
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: O=C([C@H]1CCC(=O)N1)OC
• Canonical SMILES: COC(=O)[C@H]1CCC(=O)N1
• InChI: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
• InChIKey: HQGPKMSGXAUKHT-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-5-oxopyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2R)-5-oxopyrrolidine-2-carboxylate
• Synonyms: (R)-Methyl 5-oxopyrrolidine-2-carboxylate; H-D-Pyr-OMe; Methyl D-pyroglutamate; Methyl (R)-(-)-2-pyrrolidinone-5-carboxylate; (R)-(-)-2-吡咯酮-5-甲酸甲酯

Database IDs

• CAS Number: 64700-65-8
• MDL Number: MFCD01318621
• PubChem SID: 180672224
• PubChem CID: 385461

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Rotatable Bonds: 2
• Acid pKa: 10.9671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.743777
• LogD (pH = 7.4): -0.7438799
• Log P: -0.74377567
• Molar Refractivity: 32.8569 cm^3
• Polarizability: 13.1389475 Å^3
• Polar Surface Area: 55.4 Å^2

PROPERTIES

Physical Property

• Boiling Point: 83°C/0.25mm
• Density: 1.226

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%