ethyl 1-[3-(5-oxopyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate

• ChemBase ID: 217836
• Molecular Formular: C17H25N3O5S
• Molecular Mass: 383.4625
• Monoisotopic Mass: 383.15149192
• SMILES: N1([C@@H](C(=O)N2CC[C@@H](C(=O)OCC)CC2)CSC1)C(=O)[C@H]1NC(=O)CC1
• Canonical SMILES: CCOC(=O)[C@@H]1CCN(CC1)C(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C17H25N3O5S/c1-2-25-17(24)11-5-7-19(8-6-11)16(23)13-9-26-10-20(13)15(22)12-3-4-14(21)18-12/h11-13H,2-10H2,1H3,(H,18,21)/t12-,13+/m0/s1
• InChIKey: NZLIUMXBPHBVBO-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(5-oxopyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(5-oxopyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate

Database IDs

• PubChem SID: 164273746
• PubChem CID: 25581724

CALCULATED PROPERTIES

• Acid pKa: 11.382698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0768976
• LogD (pH = 7.4): -1.0769372
• Log P: -1.0768971
• Molar Refractivity: 95.3493 cm^3
• Polarizability: 37.45059 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds