tert-butyl N-{[methyl(pyridin-2-ylmethyl)carbamoyl]methyl}carbamate

• ChemBase ID: 270155
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: C(=O)(NCC(=O)N(Cc1ncccc1)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-9-12(18)17(4)10-11-7-5-6-8-15-11/h5-8H,9-10H2,1-4H3,(H,16,19)
• InChIKey: RUYGKGRFWLRBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[methyl(pyridin-2-ylmethyl)carbamoyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[methyl(pyridin-2-ylmethyl)carbamoyl]methyl}carbamate
• Synonyms: tert-butyl N-{[methyl(pyridin-2-ylmethyl)carbamoyl]methyl}carbamate

Database IDs

• MDL Number: MFCD17167221
• PubChem SID: 164326065
• PubChem CID: 47452167

CALCULATED PROPERTIES

• Acid pKa: 13.482357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55560523
• LogD (pH = 7.4): 0.5730759
• Log P: 0.57330394
• Molar Refractivity: 74.4255 cm^3
• Polarizability: 29.137014 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.855

Product Information

• Purity: 95%