3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

• ChemBase ID: 1718
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: [C@@H]1(N(CCC1)C(=O)C(=O)C(C)(C)CC)C(=O)OCCCc1cccnc1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1)(C)C
• InChI: InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
• InChIKey: OQAHHWOPVDDWHD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: 3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
• Synonyms: (S)-3-(Pyridin-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate; Gpi-1046

Database IDs

• CAS Number: 186452-09-5
• MDL Number: MFCD00953146
• PubChem SID: 46506804; 160965174
• PubChem CID: 445501

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3396385
• LogD (pH = 7.4): 3.4307199
• Log P: 3.4320502
• Molar Refractivity: 97.8604 cm^3
• Polarizability: 38.386158 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.29
• LOG S: -3.04
• Solubility (Water): 3.32e-01 g/l

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

DrugBank - DB01951

Drug information: experimental