tert-butyl N-(3-methoxypropyl)carbamate

• ChemBase ID: 248215
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: C(=O)(OC(C)(C)C)NCCCOC
• Canonical SMILES: COCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H19NO3/c1-9(2,3)13-8(11)10-6-5-7-12-4/h5-7H2,1-4H3,(H,10,11)
• InChIKey: UMUPXNQGOAVWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-methoxypropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-methoxypropyl)carbamate
• Synonyms: tert-butyl N-(3-methoxypropyl)carbamate

Database IDs

• MDL Number: MFCD21105435
• PubChem SID: 164304125
• PubChem CID: 11389877

CALCULATED PROPERTIES

• Acid pKa: 15.818407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87962276
• LogD (pH = 7.4): 0.87962276
• Log P: 0.87962276
• Molar Refractivity: 50.7007 cm^3
• Polarizability: 19.927256 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%