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

C11H21NO4S — CID 106984208

IUPAC1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(CCS(C)(=O)=O)C1
InChIInChI=1S/C11H21NO4S/c1-9(2)11(10(13)14)4-5-12(8-11)6-7-17(3,15)16/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyQRDLWFMRFPKFSA-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.46
Rot. Bonds5

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

1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984208) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984208
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(CCS(C)(=O)=O)C1
InChIInChI=1S/C11H21NO4S/c1-9(2)11(10(13)14)4-5-12(8-11)6-7-17(3,15)16/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyQRDLWFMRFPKFSA-UHFFFAOYSA-N
XLogP0.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984255
1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
1-hexyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984296
3,3-dimethyl-1-(2-methylsulfonylethyl)pyrrolidine
CID 126539787
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-[(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-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 106982928
1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984579
1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984298

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984208) is 1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(CCS(C)(=O)=O)C1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is QRDLWFMRFPKFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-9(2)11(10(13)14)4-5-12(8-11)6-7-17(3,15)16/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).