1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C12H23NO4S — CID 106984255

IUPAC1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)CCN1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C12H23NO4S/c1-4-18(16,17)8-7-13-6-5-12(9-13,10(2)3)11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyZZOHEOWOSPTEHR-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.85
Rot. Bonds6

About 1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984255) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984255
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)CCN1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C12H23NO4S/c1-4-18(16,17)8-7-13-6-5-12(9-13,10(2)3)11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyZZOHEOWOSPTEHR-UHFFFAOYSA-N
XLogP0.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984208
1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984296
1-(3-amino-2-methyl-3-oxopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984514
1-(5-cyano-5-methylhexyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984160
1-[2-(4-methoxyphenyl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984211
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984320
1-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984464
1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984536
1-[2-(cyanomethylamino)-2-oxoethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984266
3-propan-2-yl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 106982852
3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 106982928

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984255) is 1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CCS(=O)(=O)CCN1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ZZOHEOWOSPTEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-4-18(16,17)8-7-13-6-5-12(9-13,10(2)3)11(14)15/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 277.39 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).