tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate

C17H25F3N2O4 — CID 156678559

IUPACtert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(NC(=O)COC3CC(C(F)(F)F)C3)(C1)C2
InChIInChI=1S/C17H25F3N2O4/c1-14(2,3)26-13(24)22-16-7-15(8-16,9-16)21-12(23)6-25-11-4-10(5-11)17(18,19)20/h10-11H,4-9H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyPIVFMQNZHBRSSY-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 156678559) has the molecular formula C17H25F3N2O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID156678559
Molecular FormulaC17H25F3N2O4
Molecular Weight378.39 g/mol
Exact Mass378.18
IUPAC Nametert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(NC(=O)COC3CC(C(F)(F)F)C3)(C1)C2
InChIInChI=1S/C17H25F3N2O4/c1-14(2,3)26-13(24)22-16-7-15(8-16,9-16)21-12(23)6-25-11-4-10(5-11)17(18,19)20/h10-11H,4-9H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyPIVFMQNZHBRSSY-UHFFFAOYSA-N
XLogP2.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138106118
tert-butyl N-[3-(2-amino-2-oxoethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 146204169
N-[3-[(2-bromoacetyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-cyclobutyloxyacetamide
CID 139512703
tert-butyl N-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 169150003
tert-butyl N-[1-[[(2-cyclopentyloxyacetyl)amino]methyl]cycloheptyl]carbamate
CID 60545517
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] formate
CID 168724937
tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate
CID 129413231
tert-butyl N-(3-hydroxy-1-adamantyl)carbamate
CID 59134555
tert-butyl N-[3-(aminomethylsulfonyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156832537
N-[3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(3-methylcyclobutyl)oxyacetamide
CID 139517468
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11425669
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11129340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 156678559) is tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(NC(=O)COC3CC(C(F)(F)F)C3)(C1)C2.
What is the InChIKey of tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is PIVFMQNZHBRSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O4/c1-14(2,3)26-13(24)22-16-7-15(8-16,9-16)21-12(23)6-25-11-4-10(5-11)17(18,19)20/h10-11H,4-9H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 378.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[3-(trifluoromethyl)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 156678559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).