tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

C23H32F3N3O5 — CID 155634513

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C12CC(n3ccc(C4CC(OC(F)(F)F)C4)n3)(C1)C2
InChIInChI=1S/C23H32F3N3O5/c1-19(2,3)33-17(30)29(18(31)34-20(4,5)6)22-11-21(12-22,13-22)28-8-7-16(27-28)14-9-15(10-14)32-23(24,25)26/h7-8,14-15H,9-13H2,1-6H3
InChIKeyJFJKWGPKAGMLAS-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.47
Rot. Bonds4

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 155634513) has the molecular formula C23H32F3N3O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID155634513
Molecular FormulaC23H32F3N3O5
Molecular Weight487.52 g/mol
Exact Mass487.23
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C12CC(n3ccc(C4CC(OC(F)(F)F)C4)n3)(C1)C2
InChIInChI=1S/C23H32F3N3O5/c1-19(2,3)33-17(30)29(18(31)34-20(4,5)6)22-11-21(12-22,13-22)28-8-7-16(27-28)14-9-15(10-14)32-23(24,25)26/h7-8,14-15H,9-13H2,1-6H3
InChIKeyJFJKWGPKAGMLAS-UHFFFAOYSA-N
XLogP5.47
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 155634513) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C12CC(n3ccc(C4CC(OC(F)(F)F)C4)n3)(C1)C2.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is JFJKWGPKAGMLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O5/c1-19(2,3)33-17(30)29(18(31)34-20(4,5)6)22-11-21(12-22,13-22)28-8-7-16(27-28)14-9-15(10-14)32-23(24,25)26/h7-8,14-15H,9-13H2,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 487.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 155634513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).