tert-butyl N-methyl-N-[(2S)-pent-4-en-2-yl]carbamate

• ChemBase ID: 61621
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: C(=O)(N([C@@H](C)CC=C)C)OC(C)(C)C
• Canonical SMILES: C=CC[C@@H](N(C(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C11H21NO2/c1-7-8-9(2)12(6)10(13)14-11(3,4)5/h7,9H,1,8H2,2-6H3/t9-/m0/s1
• InChIKey: MGFRWLSGAABYES-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-[(2S)-pent-4-en-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-[(2S)-pent-4-en-2-yl]carbamate
• Synonyms: (S)-tert-Butyl methyl(pent-4-en-2-yl)carbamate

Database IDs

• MDL Number: MFCD19982835
• PubChem SID: 162027362
• PubChem CID: 54671306

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5268006
• LogD (pH = 7.4): 2.5268006
• Log P: 2.5268006
• Molar Refractivity: 58.025 cm^3
• Polarizability: 22.647343 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: >95%