tert-butyl N-{1-[3-(6-chloropyridin-3-yl)-2-methyl-3-oxopropyl]pyrrolidin-3-yl}carbamate

• ChemBase ID: 808961
• Molecular Formular: C18H26ClN3O3
• Molecular Mass: 367.87034
• Monoisotopic Mass: 367.16626939
• SMILES: C(=O)(C(CN1CC(CC1)NC(=O)OC(C)(C)C)C)c1cnc(cc1)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(C1)CC(C(=O)c1ccc(nc1)Cl)C
• InChI: InChI=1S/C18H26ClN3O3/c1-12(16(23)13-5-6-15(19)20-9-13)10-22-8-7-14(11-22)21-17(24)25-18(2,3)4/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,21,24)
• InChIKey: MGWWCDIQYDUZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[3-(6-chloropyridin-3-yl)-2-methyl-3-oxopropyl]pyrrolidin-3-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[3-(6-chloropyridin-3-yl)-2-methyl-3-oxopropyl]pyrrolidin-3-yl}carbamate
• Synonyms: 3-(3-N-BOC-AMINO-PYRROLIDIN-1-YL)-1-(6-CHLORO-PYRIDIN-3-YL)-2-METHYL-PROPAN-1-ONE

Database IDs

• CAS Number: 886364-19-8

CALCULATED PROPERTIES

• Acid pKa: 14.1562195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5979358
• LogD (pH = 7.4): 2.171793
• Log P: 2.4522557
• Molar Refractivity: 98.2623 cm^3
• Polarizability: 38.089188 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%