4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C12H21NO5S — CID 58091826

IUPAC4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC1CN(C(=O)CCC(=O)O)CC1CS(C)(=O)=O
InChIInChI=1S/C12H21NO5S/c1-3-9-6-13(11(14)4-5-12(15)16)7-10(9)8-19(2,17)18/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyWZVCOSXFLSZDSG-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.38
Rot. Bonds6

About 4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 58091826) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID58091826
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC1CN(C(=O)CCC(=O)O)CC1CS(C)(=O)=O
InChIInChI=1S/C12H21NO5S/c1-3-9-6-13(11(14)4-5-12(15)16)7-10(9)8-19(2,17)18/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyWZVCOSXFLSZDSG-UHFFFAOYSA-N
XLogP0.38
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(Fluorosulfonyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 165870504
7-(2-Methylpropanoyl)-1,1-dioxo-1lambda6-thia-7-azaspiro[4.4]nonane-4-carboxylic acid
CID 90414095
1-(3-Methylsulfinylpropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 116204121
1-(3-Methylsulfonylpropanoyl)piperidine-4-carboxylic acid
CID 43354145
1-(1,1-Dioxothiolane-3-carbonyl)piperidine-4-carboxylic acid
CID 43354202
1-[2-(1,1-Dioxothiolan-3-yl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 43354269
4-[(1,1-Dioxothiolane-3-carbonyl)-methylamino]butanoic acid
CID 43360097
2-(3-Methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-methylsulfonylbutanoic acid
CID 43437523
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43579949
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 43579950
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43579999
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-2,2-diethyl-4-oxobutanoic acid
CID 43580000

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 58091826) is 4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid is CCC1CN(C(=O)CCC(=O)O)CC1CS(C)(=O)=O.
What is the InChIKey of 4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is WZVCOSXFLSZDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-3-9-6-13(11(14)4-5-12(15)16)7-10(9)8-19(2,17)18/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-4-(methylsulfonylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 58091826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).