(1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H18F3NO4S — CID 146042768

IUPAC(1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO4S/c1-2-15(14(21)22)9-10-7-8-13(15)20(10)25(23,24)12-6-4-3-5-11(12)16(17,18)19/h3-6,10,13H,2,7-9H2,1H3,(H,21,22)/t10-,13+,15+/m0/s1
InChIKeyBYQPFTSJWDKQKQ-PSOPSSQASA-N
MW377.38 g/mol
LogP3.11
Rot. Bonds4

About (1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146042768) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146042768
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Name(1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO4S/c1-2-15(14(21)22)9-10-7-8-13(15)20(10)25(23,24)12-6-4-3-5-11(12)16(17,18)19/h3-6,10,13H,2,7-9H2,1H3,(H,21,22)/t10-,13+,15+/m0/s1
InChIKeyBYQPFTSJWDKQKQ-PSOPSSQASA-N
XLogP3.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

2-[1-[2-(Trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid
CID 18448549
2-[1-[2-(Trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57948687
1-[[Methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 152307487
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-(4-Methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65521762
Methyl 7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 74078880
2-((2S,5R)-5-(tert-butyl)-1-tosylpyrrolidin-2-yl)acetic acid
CID 177823736
2-[1-(4-Fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372076
2-[1-(5-Fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372268
7-(5-Fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65520785
7-(2,5-Difluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65520786
7-(2-Fluoro-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65520789

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146042768) is (1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BYQPFTSJWDKQKQ-PSOPSSQASA-N. The full InChI is InChI=1S/C16H18F3NO4S/c1-2-15(14(21)22)9-10-7-8-13(15)20(10)25(23,24)12-6-4-3-5-11(12)16(17,18)19/h3-6,10,13H,2,7-9H2,1H3,(H,21,22)/t10-,13+,15+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 377.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146042768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).