(2R)-1-[(benzyloxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 287426
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: O=C(N1[C@@H](C(=O)O)CCC1=O)OCc1ccccc1
• Canonical SMILES: OC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H13NO5/c15-11-7-6-10(12(16)17)14(11)13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)/t10-/m1/s1
• InChIKey: VHSFUGXCSGOKJX-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(benzyloxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-[(benzyloxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid
• Synonyms: Z-D-Pyr-OH

Database IDs

• CAS Number: 78339-57-8
• MDL Number: MFCD00077036
• PubChem SID: 180672957
• PubChem CID: 688429

CALCULATED PROPERTIES

• Acid pKa: 3.5382516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.512168
• LogD (pH = 7.4): -1.9209023
• Log P: 1.4427029
• Molar Refractivity: 63.8899 cm^3
• Polarizability: 25.078228 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%