trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate

C9H11F3O3 — CID 124676324

IUPACtrans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H11F3O3/c1-15-8(14)5-2-6(9(10,11)12)4-7(13)3-5/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyUZIVJGQTCQUMMX-WDSKDSINSA-N
MW224.18 g/mol
LogP1.71
Rot. Bonds1

About trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate

trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 124676324) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID124676324
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Nametrans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H11F3O3/c1-15-8(14)5-2-6(9(10,11)12)4-7(13)3-5/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyUZIVJGQTCQUMMX-WDSKDSINSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate
CID 129411840
methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 124744890
methyl 3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 112757544
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate
CID 176508986
1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 170408480
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 102368825
methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 56689736
methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride
CID 171397509
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 3-methyl-3-(3-oxocyclobutyl)butanoate
CID 131864811

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate (CID 124676324) is trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CC(=O)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is UZIVJGQTCQUMMX-WDSKDSINSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-15-8(14)5-2-6(9(10,11)12)4-7(13)3-5/h5-6H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate?
trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 224.18 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 124676324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).