tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate

C17H25F3N4O4 — CID 155211537

IUPACtert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2cn(C3CC(OC(F)(F)F)C3)nn2)OC1
InChIInChI=1S/C17H25F3N4O4/c1-16(2,3)28-15(25)21-10-4-5-14(26-9-10)13-8-24(23-22-13)11-6-12(7-11)27-17(18,19)20/h8,10-12,14H,4-7,9H2,1-3H3,(H,21,25)/t10-,11?,12?,14+/m1/s1
InChIKeyXISBZXSHWUXHHD-NPZBDFSRSA-N
MW406.41 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate (PubChem CID 155211537) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate
PubChem CID155211537
Molecular FormulaC17H25F3N4O4
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC Nametert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2cn(C3CC(OC(F)(F)F)C3)nn2)OC1
InChIInChI=1S/C17H25F3N4O4/c1-16(2,3)28-15(25)21-10-4-5-14(26-9-10)13-8-24(23-22-13)11-6-12(7-11)27-17(18,19)20/h8,10-12,14H,4-7,9H2,1-3H3,(H,21,25)/t10-,11?,12?,14+/m1/s1
InChIKeyXISBZXSHWUXHHD-NPZBDFSRSA-N
XLogP3.26
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R,6S)-6-[2-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate
CID 155211523
tert-butyl N-[(1S,2S,4S)-2-hydroxy-4-(trifluoromethoxy)cyclopentyl]carbamate
CID 169260941
tert-butyl N-[(3R,6S)-6-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)oxan-3-yl]carbamate
CID 154682525
tert-butyl N-[4-[1-[4-[(7-bromo-4-fluoro-1H-indole-2-carbonyl)amino]cyclohexyl]triazol-4-yl]cyclohexyl]carbamate
CID 167815891
tert-butyl N-[4-(1,3,4-thiadiazol-2-ylamino)cyclohexyl]carbamate
CID 107648652
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(3R,6S)-6-[[2-(trifluoromethyl)pyrimidin-5-yl]methylcarbamoyl]oxan-3-yl]carbamate
CID 151966248
tert-butyl N-[4-(4-aminopyrazol-1-yl)cyclohexyl]carbamate;ethane
CID 144695482
tert-butyl N-[(3R,6S)-6-(carbamoyloxymethyl)oxan-3-yl]carbamate
CID 164580567
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
CID 118227254
tert-butyl N-[3-(4-quinoxalin-2-ylpyrazol-1-yl)cyclobutyl]carbamate
CID 169092427

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate (CID 155211537) is tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2cn(C3CC(OC(F)(F)F)C3)nn2)OC1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate?
The InChIKey is XISBZXSHWUXHHD-NPZBDFSRSA-N. The full InChI is InChI=1S/C17H25F3N4O4/c1-16(2,3)28-15(25)21-10-4-5-14(26-9-10)13-8-24(23-22-13)11-6-12(7-11)27-17(18,19)20/h8,10-12,14H,4-7,9H2,1-3H3,(H,21,25)/t10-,11?,12?,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate has a molecular weight of 406.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-[1-[3-(trifluoromethoxy)cyclobutyl]triazol-4-yl]oxan-3-yl]carbamate is sourced from PubChem (CID 155211537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).