1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C9H14F3NO5S — CID 55227062

IUPAC1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO5S/c1-18-4-5-19(16,17)13-3-2-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyVRVZYGHGFUUBGN-UHFFFAOYSA-N
MW305.27 g/mol
LogP0.30
Rot. Bonds5

About 1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55227062) has the molecular formula C9H14F3NO5S and a molecular weight of 305.27 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55227062
Molecular FormulaC9H14F3NO5S
Molecular Weight305.27 g/mol
Exact Mass305.05
IUPAC Name1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO5S/c1-18-4-5-19(16,17)13-3-2-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15)
InChIKeyVRVZYGHGFUUBGN-UHFFFAOYSA-N
XLogP0.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(2,2,3,3,3-Pentafluoropropoxy)ethylsulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 141939946
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
3-Ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149535
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
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-(Difluoromethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708541
1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708726
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55227062) is 1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COCCS(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VRVZYGHGFUUBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO5S/c1-18-4-5-19(16,17)13-3-2-8(6-13,7(14)15)9(10,11)12/h2-6H2,1H3,(H,14,15).
What are the key properties of 1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.27 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55227062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).