1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H14F3NO6S — CID 63709987

IUPAC1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)C(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO6S/c1-6(7(15)20-2)21(18,19)14-4-3-9(5-14,8(16)17)10(11,12)13/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyXGEKTTGKYBAGMF-UHFFFAOYSA-N
MW333.28 g/mol
LogP0.22
Rot. Bonds4

About 1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709987) has the molecular formula C10H14F3NO6S and a molecular weight of 333.28 g/mol. Its IUPAC name is 1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709987
Molecular FormulaC10H14F3NO6S
Molecular Weight333.28 g/mol
Exact Mass333.05
IUPAC Name1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)C(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO6S/c1-6(7(15)20-2)21(18,19)14-4-3-9(5-14,8(16)17)10(11,12)13/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyXGEKTTGKYBAGMF-UHFFFAOYSA-N
XLogP0.22
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3,4-dicarboxylic acid
CID 91471055
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709987) is 1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COC(=O)C(C)S(=O)(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XGEKTTGKYBAGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO6S/c1-6(7(15)20-2)21(18,19)14-4-3-9(5-14,8(16)17)10(11,12)13/h6H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 333.28 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).