(1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C8H10F3NO4S — CID 171633672

IUPAC(1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCS(=O)(=O)N1C[C@]2(C(=O)O)C[C@]2(C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO4S/c1-17(15,16)12-3-6(5(13)14)2-7(6,4-12)8(9,10)11/h2-4H2,1H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyKSKXYCHAGLNBDI-BQBZGAKWSA-N
MW273.23 g/mol
LogP0.28
Rot. Bonds2

About (1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 171633672) has the molecular formula C8H10F3NO4S and a molecular weight of 273.23 g/mol. Its IUPAC name is (1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID171633672
Molecular FormulaC8H10F3NO4S
Molecular Weight273.23 g/mol
Exact Mass273.03
IUPAC Name(1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCS(=O)(=O)N1C[C@]2(C(=O)O)C[C@]2(C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO4S/c1-17(15,16)12-3-6(5(13)14)2-7(6,4-12)8(9,10)11/h2-4H2,1H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyKSKXYCHAGLNBDI-BQBZGAKWSA-N
XLogP0.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 176957026
1-(Difluoromethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165693
3-Methyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 63135954
1-(Difluoromethylsulfonyl)-3-methylpiperidine-3-carboxylic acid
CID 63136084
3-Ethyl-1-(trifluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 63136185
1-(Difluoromethylsulfonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63149328
(1R,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 170237433
3-Methylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 130662728
3-Ethylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 131201746
3-(Bromomethylsulfonyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 131207169
3-Propylsulfonyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 155937736
3-(Dimethylsulfamoyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 164647132

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 171633672) is (1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is CS(=O)(=O)N1C[C@]2(C(=O)O)C[C@]2(C(F)(F)F)C1.
What is the InChIKey of (1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is KSKXYCHAGLNBDI-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H10F3NO4S/c1-17(15,16)12-3-6(5(13)14)2-7(6,4-12)8(9,10)11/h2-4H2,1H3,(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 273.23 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-methylsulfonyl-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 171633672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).