tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate

C21H24F3NO3 — CID 172547790

IUPACtert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate
SMILESC=Cc1cc(NC(=O)OC(C)(C)C)c(C(O)(C#CC2CC2)C(C)(F)F)cc1F
InChIInChI=1S/C21H24F3NO3/c1-6-14-11-17(25-18(26)28-19(2,3)4)15(12-16(14)22)21(27,20(5,23)24)10-9-13-7-8-13/h6,11-13,27H,1,7-8H2,2-5H3,(H,25,26)
InChIKeyHWLSBMWLJFMYDI-UHFFFAOYSA-N
MW395.42 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate

tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate (PubChem CID 172547790) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate
PubChem CID172547790
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Nametert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate
SMILESC=Cc1cc(NC(=O)OC(C)(C)C)c(C(O)(C#CC2CC2)C(C)(F)F)cc1F
InChIInChI=1S/C21H24F3NO3/c1-6-14-11-17(25-18(26)28-19(2,3)4)15(12-16(14)22)21(27,20(5,23)24)10-9-13-7-8-13/h6,11-13,27H,1,7-8H2,2-5H3,(H,25,26)
InChIKeyHWLSBMWLJFMYDI-UHFFFAOYSA-N
XLogP5.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
tert-butyl N-(3-fluoro-5-formyl-2,4-dihydroxyphenyl)carbamate
CID 84809356
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate
CID 143773952
tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
CID 84809357
tert-butyl N-(3-ethenyl-4-fluoro-5-methylphenyl)carbamate
CID 178053772
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(4-chlorophenyl)-N-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)carbamate
CID 175541705
tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 84811557
tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
CID 91756947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate (CID 172547790) is tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate is C=Cc1cc(NC(=O)OC(C)(C)C)c(C(O)(C#CC2CC2)C(C)(F)F)cc1F.
What is the InChIKey of tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate?
The InChIKey is HWLSBMWLJFMYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-6-14-11-17(25-18(26)28-19(2,3)4)15(12-16(14)22)21(27,20(5,23)24)10-9-13-7-8-13/h6,11-13,27H,1,7-8H2,2-5H3,(H,25,26).
What are the key properties of tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate?
tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate has a molecular weight of 395.42 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1-cyclopropyl-4,4-difluoro-3-hydroxypent-1-yn-3-yl)-5-ethenyl-4-fluorophenyl]carbamate is sourced from PubChem (CID 172547790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).