tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate;1,4-dioxane

C27H40F3N3O7 — CID 159543895

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate;1,4-dioxane
SMILESC1COCCO1.CC(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.C4H8O2/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;1-2-6-4-3-5-1/h7-8,14-15H,9-13H2,1-6H3;1-4H2
InChIKeyMENYWEDHSMSQCH-UHFFFAOYSA-N
MW575.63 g/mol
LogP5.50
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;1,4-dioxane

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate;1,4-dioxane (PubChem CID 159543895) has the molecular formula C27H40F3N3O7 and a molecular weight of 575.63 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;1,4-dioxane.

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;1,4-dioxane
PubChem CID159543895
Molecular FormulaC27H40F3N3O7
Molecular Weight575.63 g/mol
Exact Mass575.28
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;1,4-dioxane
SMILESC1COCCO1.CC(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.C4H8O2/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;1-2-6-4-3-5-1/h7-8,14-15H,9-13H2,1-6H3;1-4H2
InChIKeyMENYWEDHSMSQCH-UHFFFAOYSA-N
XLogP5.50
TPSA101.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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;1,4-dioxane 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;1,4-dioxane?
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;1,4-dioxane (CID 159543895) 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;1,4-dioxane.
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;1,4-dioxane?
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;1,4-dioxane is C1COCCO1.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;1,4-dioxane?
The InChIKey is MENYWEDHSMSQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O5.C4H8O2/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;1-2-6-4-3-5-1/h7-8,14-15H,9-13H2,1-6H3;1-4H2.
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;1,4-dioxane?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate;1,4-dioxane has a molecular weight of 575.63 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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;1,4-dioxane is sourced from PubChem (CID 159543895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).