3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

C12H15NO5S2 — CID 120688166

IUPAC3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2csc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C12H15NO5S2/c1-12(11(15)16)3-4-13(7-12)10(14)8-5-9(19-6-8)20(2,17)18/h5-6H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyLDVQVKYBZMPTOO-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.09
Rot. Bonds3

About 3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120688166) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120688166
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Name3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2csc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C12H15NO5S2/c1-12(11(15)16)3-4-13(7-12)10(14)8-5-9(19-6-8)20(2,17)18/h5-6H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyLDVQVKYBZMPTOO-UHFFFAOYSA-N
XLogP1.09
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125132542
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
1-(5-bromothiophene-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 55165489
1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 55178525
3-methyl-1-[4-(2-methylpropylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256710
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
(3S)-3-methyl-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148756
(3R)-1-(4-methoxythiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124596105
3-fluoro-1-(5-sulfamoylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259509
(3,3-dimethylpyrrolidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 79036702
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 102553338

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 120688166) is 3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2csc(S(C)(=O)=O)c2)C1.
What is the InChIKey of 3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LDVQVKYBZMPTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-12(11(15)16)3-4-13(7-12)10(14)8-5-9(19-6-8)20(2,17)18/h5-6H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120688166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).