tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate

C12H18F3N3O3 — CID 90758517

IUPACtert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)n1cnc(C(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O3/c1-7(17-10(20)21-11(2,3)4)9(19)18-5-8(16-6-18)12(13,14)15/h5-7,9,19H,1-4H3,(H,17,20)
InChIKeyVISDGTQTNRRDIS-UHFFFAOYSA-N
MW309.29 g/mol
LogP2.31
Rot. Bonds3

About tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate

tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate (PubChem CID 90758517) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
PubChem CID90758517
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Nametert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(O)n1cnc(C(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O3/c1-7(17-10(20)21-11(2,3)4)9(19)18-5-8(16-6-18)12(13,14)15/h5-7,9,19H,1-4H3,(H,17,20)
InChIKeyVISDGTQTNRRDIS-UHFFFAOYSA-N
XLogP2.31
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
CID 177474568
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate
CID 130681792
tert-butyl N-[1-hydroxy-1-(1,3-oxazol-2-yl)propan-2-yl]carbamate
CID 121454125
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)-2-pyridinyl]propanoic acid
CID 125457933
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 10951350
tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate
CID 165463980
tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate
CID 163243478
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate (CID 90758517) is tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(O)n1cnc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
The InChIKey is VISDGTQTNRRDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-7(17-10(20)21-11(2,3)4)9(19)18-5-8(16-6-18)12(13,14)15/h5-7,9,19H,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate has a molecular weight of 309.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-1-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 90758517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).