1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H16F3NO4S — CID 63710902

IUPAC1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO4S/c1-19(17,18)6-2-4-14-5-3-9(7-14,8(15)16)10(11,12)13/h2-7H2,1H3,(H,15,16)
InChIKeyYNTLKGBUYNDTJB-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.76
Rot. Bonds5

About 1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710902) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710902
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO4S/c1-19(17,18)6-2-4-14-5-3-9(7-14,8(15)16)10(11,12)13/h2-7H2,1H3,(H,15,16)
InChIKeyYNTLKGBUYNDTJB-UHFFFAOYSA-N
XLogP0.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-(2-Methoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708359
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368
1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708726
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-(1,1-Dioxothiolan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708909
1-(3-Methoxypropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709075
1-(2-Ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709257
1-(2-Ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709615

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710902) is 1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)CCCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YNTLKGBUYNDTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c1-19(17,18)6-2-4-14-5-3-9(7-14,8(15)16)10(11,12)13/h2-7H2,1H3,(H,15,16).
What are the key properties of 1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).