tert-butyl N-{[3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methoxypyridin-4-yl]methyl}carbamate

• ChemBase ID: 32981
• Molecular Formular: C18H29N3O5
• Molecular Mass: 367.43996
• Monoisotopic Mass: 367.21072104
• SMILES: c1(cncc(c1CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H29N3O5/c1-17(2,3)25-15(22)20-9-12-8-19-11-14(24-7)13(12)10-21-16(23)26-18(4,5)6/h8,11H,9-10H2,1-7H3,(H,20,22)(H,21,23)
• InChIKey: KMPFQRUNLAVRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methoxypyridin-4-yl]methyl}carbamate; tert-butyl N-{[4-({[(tert-butoxy)carbonyl]amino}methyl)-5-methoxypyridin-3-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-[(3-{[(tert-butoxycarbonyl)amino]methyl}-5-methoxypyridin-4-yl)methyl]carbamate; tert-butyl N-[(4-{[(tert-butoxycarbonyl)amino]methyl}-5-methoxypyridin-3-yl)methyl]carbamate
• Synonyms: tert-Butyl (5-methoxypyridine-3,4-diyl)bis(methylene)dicarbamate; tert-Butyl (5-methoxypyridine-3,4-diyl)-bis(methylene)dicarbamate; tert-Butyl (5-methoxypyridine-3,4-diyl)bis(methylene)dicarbamate

Database IDs

• CAS Number: 1142191-99-8
• MDL Number: MFCD11857727
• PubChem SID: 160996288
• PubChem CID: 46736851

CALCULATED PROPERTIES

• Acid pKa: 13.840437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8033621
• LogD (pH = 7.4): 1.8332359
• Log P: 1.8336338
• Molar Refractivity: 97.0571 cm^3
• Polarizability: 37.89725 Å^3
• Polar Surface Area: 98.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C18H29N3O5

DETAILS

Sigma Aldrich - ADE000591

Other Notes
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