tert-butyl N-[2-oxo-3-(pyridin-4-yl)propyl]carbamate

• ChemBase ID: 812874
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N(C(=O)OC(C)(C)C)CC(=O)Cc1ccncc1
• Canonical SMILES: O=C(Cc1ccncc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-9-11(16)8-10-4-6-14-7-5-10/h4-7H,8-9H2,1-3H3,(H,15,17)
• InChIKey: DWNYQYHSIULYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-oxo-3-(pyridin-4-yl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-oxo-3-(pyridin-4-yl)propyl]carbamate
• Synonyms: (2-OXO-3-PYRIDIN-4-YL-PROPYL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 885269-81-8

CALCULATED PROPERTIES

• Acid pKa: 13.361903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1771448
• LogD (pH = 7.4): 1.2892224
• Log P: 1.2909148
• Molar Refractivity: 66.9925 cm^3
• Polarizability: 26.152428 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%