methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate

C17H21F3O5S — CID 11395284

IUPACmethyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(CC[C@@]2(C)CCC=C2OS(=O)(=O)C(F)(F)F)C=CCC=C1
InChIInChI=1S/C17H21F3O5S/c1-15(8-6-7-13(15)25-26(22,23)17(18,19)20)11-12-16(14(21)24-2)9-4-3-5-10-16/h4-5,7,9-10H,3,6,8,11-12H2,1-2H3/t15-/m1/s1
InChIKeyISOVJWUPPVDJAQ-OAHLLOKOSA-N
MW394.41 g/mol
LogP3.99
Rot. Bonds6

About methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate

methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate (PubChem CID 11395284) has the molecular formula C17H21F3O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate
PubChem CID11395284
Molecular FormulaC17H21F3O5S
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Namemethyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(CC[C@@]2(C)CCC=C2OS(=O)(=O)C(F)(F)F)C=CCC=C1
InChIInChI=1S/C17H21F3O5S/c1-15(8-6-7-13(15)25-26(22,23)17(18,19)20)11-12-16(14(21)24-2)9-4-3-5-10-16/h4-5,7,9-10H,3,6,8,11-12H2,1-2H3/t15-/m1/s1
InChIKeyISOVJWUPPVDJAQ-OAHLLOKOSA-N
XLogP3.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[5-[(3,5-difluorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
CID 23642976
methyl 1-(3-methylbut-3-enyl)-2-(trifluoromethylsulfonyloxy)cyclohex-2-ene-1-carboxylate
CID 101415145
(6,6-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl) trifluoromethanesulfonate
CID 10567393
3-(1-methoxycarbonylcyclohexa-2,5-dien-1-yl)-2-oxopropanoic acid
CID 167077111
dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate
CID 10918341
[(8aS)-8a-methyl-6-(trifluoromethylsulfonyloxy)-4,8-dihydro-3H-naphthalen-1-yl] trifluoromethanesulfonate
CID 102574213
methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate
CID 10362472
(9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
CID 10880595
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 129379274
[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 139451508
[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 177389704

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate (CID 11395284) is methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate is COC(=O)C1(CC[C@@]2(C)CCC=C2OS(=O)(=O)C(F)(F)F)C=CCC=C1.
What is the InChIKey of methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
The InChIKey is ISOVJWUPPVDJAQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21F3O5S/c1-15(8-6-7-13(15)25-26(22,23)17(18,19)20)11-12-16(14(21)24-2)9-4-3-5-10-16/h4-5,7,9-10H,3,6,8,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(1R)-1-methyl-2-(trifluoromethylsulfonyloxy)cyclopent-2-en-1-yl]ethyl]cyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 11395284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).