benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

• ChemBase ID: 3203
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
• Canonical SMILES: O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
• InChIKey: ORZXYSPOAVJYRU-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
• Synonyms: Z-Pro-Prolinal

Database IDs

• PubChem SID: 160966647; 46507956
• PubChem CID: 122623

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.369029
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4340955
• LogD (pH = 7.4): 1.4340955
• Log P: 1.4340955
• Molar Refractivity: 87.9275 cm^3
• Polarizability: 34.179745 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.25
• LOG S: -2.34
• Solubility (Water): 1.53e+00 g/l

DETAILS

DrugBank - DB03535

Drug information: experimental