tert-butyl N-(3-{[(tert-butoxy)carbonyl]amino}-2-hydroxypropyl)carbamate

• ChemBase ID: 43812
• Molecular Formular: C13H26N2O5
• Molecular Mass: 290.35594
• Monoisotopic Mass: 290.18417194
• SMILES: C(=O)(NCC(CNC(=O)OC(C)(C)C)O)OC(C)(C)C
• Canonical SMILES: OC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O5/c1-12(2,3)19-10(17)14-7-9(16)8-15-11(18)20-13(4,5)6/h9,16H,7-8H2,1-6H3,(H,14,17)(H,15,18)
• InChIKey: ZQIPILTVJGFFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-{[(tert-butoxy)carbonyl]amino}-2-hydroxypropyl)carbamate
• IUPAC Traditional name: tert-butyl N-{3-[(tert-butoxycarbonyl)amino]-2-hydroxypropyl}carbamate
• Synonyms: tert-Butyl N-{3-[(tert-butoxycarbonyl)amino]-2-hydroxypropyl}carbamate

Database IDs

• CAS Number: 98642-15-0
• MDL Number: MFCD12498706
• PubChem SID: 162048575
• PubChem CID: 375632

CALCULATED PROPERTIES

• Acid pKa: 14.082291
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.93141717
• LogD (pH = 7.4): 0.93141705
• Log P: 0.93141717
• Molar Refractivity: 73.5771 cm^3
• Polarizability: 29.190125 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 102 °C; 99-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%