tert-butyl N-(but-3-yn-1-yl)carbamate

• ChemBase ID: 287980
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: CC(C)(C)OC(=O)NCCC#C
• Canonical SMILES: C#CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h1H,6-7H2,2-4H3,(H,10,11)
• InChIKey: BWNQTGRBVMERHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(but-3-yn-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(but-3-yn-1-yl)carbamate
• Synonyms: tert-Butyl but-3-yn-1-ylcarbamate; tert-butyl 3-butyn-1-ylcarbamate; TERT-BUTYL BUT-3-YNYLCARBAMATE

Database IDs

• CAS Number: 149990-27-2
• MDL Number: MFCD10698150
• PubChem SID: 180673511
• PubChem CID: 10725815

CALCULATED PROPERTIES

• Acid pKa: 15.289046
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3833828
• LogD (pH = 7.4): 1.3833828
• Log P: 1.3833828
• Molar Refractivity: 47.127 cm^3
• Polarizability: 18.118757 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%