tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate

C13H20F3N3O3 — CID 154956450

IUPACtert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(F)(F)F)C(O)n1ccnc1
InChIInChI=1S/C13H20F3N3O3/c1-12(2,3)22-11(21)18-9(4-5-13(14,15)16)10(20)19-7-6-17-8-19/h6-10,20H,4-5H2,1-3H3,(H,18,21)
InChIKeyDGNXQGYMZTXNRZ-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate

tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate (PubChem CID 154956450) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate
PubChem CID154956450
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(F)(F)F)C(O)n1ccnc1
InChIInChI=1S/C13H20F3N3O3/c1-12(2,3)22-11(21)18-9(4-5-13(14,15)16)10(20)19-7-6-17-8-19/h6-10,20H,4-5H2,1-3H3,(H,18,21)
InChIKeyDGNXQGYMZTXNRZ-UHFFFAOYSA-N
XLogP2.61
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-(2,2,3,3,4,4,5,5-octafluoro-1-imidazol-1-ylpentyl)carbamate
CID 3626184
(S)-tert-butyl 1-hydroxy-3-(4-(trifluoromethyl)-1H-imidazol-1-yl)propan-2-ylcarbamate
CID 58488254
tert-butyl N-[1-hydroxy-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
CID 67447258
tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
CID 90758517
[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate
CID 142433568
tert-butyl N-(5,5,5-trifluoro-1-imidazol-1-yl-1-oxopentan-2-yl)carbamate
CID 153615147
[4,4-Difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl imidazole-1-carboxylate
CID 170305215
1,3-ditert-butylimidazol-1-ium;2,2,2-trifluoroethyl N-hexylcarbamate
CID 176345540
2,2,2-trifluoroethyl N-[1-(1H-imidazol-1-yl)propan-2-yl]carbamate
CID 47002239
tert-butyl N-[[1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperidin-2-yl]methyl]carbamate
CID 60232469
1-(3-Methoxypropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 60457530
2,2,2-trifluoroethyl N-(4-imidazol-1-ylbutyl)carbamate
CID 61067000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate (CID 154956450) is tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CCC(F)(F)F)C(O)n1ccnc1.
What is the InChIKey of tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate?
The InChIKey is DGNXQGYMZTXNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O3/c1-12(2,3)22-11(21)18-9(4-5-13(14,15)16)10(20)19-7-6-17-8-19/h6-10,20H,4-5H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate?
tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate has a molecular weight of 323.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate is sourced from PubChem (CID 154956450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).