tert-butyl N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)carbamate

• ChemBase ID: 54976
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: C(=O)(N(CC#C)CC=C)OC(C)(C)C
• Canonical SMILES: C=CCN(C(=O)OC(C)(C)C)CC#C
• InChI: InChI=1S/C11H17NO2/c1-6-8-12(9-7-2)10(13)14-11(3,4)5/h1,7H,2,8-9H2,3-5H3
• InChIKey: JJOBBHMBMRQQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)carbamate
• Synonyms: tert-Butyl allyl(prop-2-yn-1-yl)carbamate

Database IDs

• CAS Number: 147528-20-9
• MDL Number: MFCD18432512
• PubChem SID: 162059739
• PubChem CID: 10863781

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0496476
• LogD (pH = 7.4): 2.0496476
• Log P: 2.0496476
• Molar Refractivity: 56.4314 cm^3
• Polarizability: 21.551487 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%