3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid

C12H21NO6S — CID 63149366

IUPAC3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)CCCC(=O)OC)C1
InChIInChI=1S/C12H21NO6S/c1-3-12(11(15)16)6-7-13(9-12)20(17,18)8-4-5-10(14)19-2/h3-9H2,1-2H3,(H,15,16)
InChIKeyLRMMRGIAEAMRKI-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.46
Rot. Bonds7

About 3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid

3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 63149366) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID63149366
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)CCCC(=O)OC)C1
InChIInChI=1S/C12H21NO6S/c1-3-12(11(15)16)6-7-13(9-12)20(17,18)8-4-5-10(14)19-2/h3-9H2,1-2H3,(H,15,16)
InChIKeyLRMMRGIAEAMRKI-UHFFFAOYSA-N
XLogP0.46
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149529
1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 122071016
3-ethyl-1-(2-methoxyethylsulfonyl)piperidine-3-carboxylic acid
CID 63136190
4-ethyl-1-(2-methoxyethylsulfonyl)piperidine-4-carboxylic acid
CID 63125575
3-ethyl-1-(2-methoxyethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 114814580
1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 136548750
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
CID 61457490
1-(2-ethoxyethylsulfonyl)-3-ethylpiperidine-3-carboxylic acid
CID 55176044
(3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97112561
methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate
CID 62773273
methyl 4-(4-ethoxypiperidin-1-yl)sulfonylbutanoate
CID 61460355

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid (CID 63149366) is 3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(S(=O)(=O)CCCC(=O)OC)C1.
What is the InChIKey of 3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is LRMMRGIAEAMRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-3-12(11(15)16)6-7-13(9-12)20(17,18)8-4-5-10(14)19-2/h3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid?
3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).