tert-butyl N-(3-hydroxypropyl)-N-(propan-2-yl)carbamate

• ChemBase ID: 266996
• Molecular Formular: C11H23NO3
• Molecular Mass: 217.30522
• Monoisotopic Mass: 217.1677936
• SMILES: C(=O)(N(C(C)C)CCCO)OC(C)(C)C
• Canonical SMILES: OCCCN(C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C11H23NO3/c1-9(2)12(7-6-8-13)10(14)15-11(3,4)5/h9,13H,6-8H2,1-5H3
• InChIKey: LLCYWHXMBXMVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-hydroxypropyl)-N-(propan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-hydroxypropyl)-N-isopropylcarbamate
• Synonyms: tert-butyl N-(3-hydroxypropyl)-N-(propan-2-yl)carbamate

Database IDs

• MDL Number: MFCD12781066
• PubChem SID: 164322906
• PubChem CID: 11672972

CALCULATED PROPERTIES

• Acid pKa: 15.932387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2335553
• LogD (pH = 7.4): 1.2335553
• Log P: 1.2335553
• Molar Refractivity: 60.0136 cm^3
• Polarizability: 23.525078 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.302

Product Information

• Purity: 95%