tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate

C18H22F3NO4 — CID 139573668

IUPACtert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(C(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C18H22F3NO4/c1-16(2,3)26-15(25)22-17(9-5-8-13(23)14(17)24)11-6-4-7-12(10-11)18(19,20)21/h4,6-7,10,13,23H,5,8-9H2,1-3H3,(H,22,25)
InChIKeyRFKSDQMWSAXJQM-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate

tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate (PubChem CID 139573668) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
PubChem CID139573668
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Nametert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(C(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C18H22F3NO4/c1-16(2,3)26-15(25)22-17(9-5-8-13(23)14(17)24)11-6-4-7-12(10-11)18(19,20)21/h4,6-7,10,13,23H,5,8-9H2,1-3H3,(H,22,25)
InChIKeyRFKSDQMWSAXJQM-UHFFFAOYSA-N
XLogP3.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 146605293
tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573283
2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride
CID 139559114
tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate
CID 139573428
tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate
CID 155950210
tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate
CID 175815708
tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
CID 169100257
2,3-dimethyl-1-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 64754384
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
CID 46855704
methyl N-[3-oxo-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]amino]propyl]carbamate
CID 71998913
tert-butyl N-[1-(3-tert-butylphenyl)-4-dimethylboranylcyclohex-3-en-1-yl]carbamate
CID 58591527
(2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
CID 158308361

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate (CID 139573668) is tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(c2cccc(C(F)(F)F)c2)CCCC(O)C1=O.
What is the InChIKey of tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
The InChIKey is RFKSDQMWSAXJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-16(2,3)26-15(25)22-17(9-5-8-13(23)14(17)24)11-6-4-7-12(10-11)18(19,20)21/h4,6-7,10,13,23H,5,8-9H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate?
tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate has a molecular weight of 373.37 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate is sourced from PubChem (CID 139573668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).