methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

C15H16F3NO4S — CID 134949133

IUPACmethyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](C(F)(F)F)[C@H]21
InChIInChI=1S/C15H16F3NO4S/c1-8-3-5-9(6-4-8)24(21,22)19-7-10-11(12(10)14(20)23-2)13(19)15(16,17)18/h3-6,10-13H,7H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyQVPBFPSQNGNGIL-UMSGYPCISA-N
MW363.36 g/mol
LogP1.97
Rot. Bonds3

About methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 134949133) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID134949133
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Namemethyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](C(F)(F)F)[C@H]21
InChIInChI=1S/C15H16F3NO4S/c1-8-3-5-9(6-4-8)24(21,22)19-7-10-11(12(10)14(20)23-2)13(19)15(16,17)18/h3-6,10-13H,7H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyQVPBFPSQNGNGIL-UMSGYPCISA-N
XLogP1.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

3-[(4-Methylphenyl)sulfonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 3796132
Methyl 2-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 17388170
methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate
CID 134951860
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 162408757
3-Ethyl-3-fluoro-8-(4-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 177851436
Ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3457380
ethyl (3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 51427781
7-{[4-(Trifluoromethyl)phenyl]sulfonyl}-2-oxa-7-azaspiro[4.5]decan-1-one
CID 54591622
4-(1-(2-(Trifluoromethyl)phenylsulfonyl)piperidin-2-yl)butanoic acid methyl ester
CID 57904271
Methyl 3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]propanoate
CID 59820133
trans-4-[Methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-cyclohexanecarboxylic acid
CID 69283923
Methyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541756

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 134949133) is methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@@H]1[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)[C@@H](C(F)(F)F)[C@H]21.
What is the InChIKey of methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is QVPBFPSQNGNGIL-UMSGYPCISA-N. The full InChI is InChI=1S/C15H16F3NO4S/c1-8-3-5-9(6-4-8)24(21,22)19-7-10-11(12(10)14(20)23-2)13(19)15(16,17)18/h3-6,10-13H,7H2,1-2H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 363.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S,6R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 134949133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).