3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid

C10H14N2O4S — CID 55164804

IUPAC3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cc[nH]c2)C1
InChIInChI=1S/C10H14N2O4S/c1-10(9(13)14)3-5-12(7-10)17(15,16)8-2-4-11-6-8/h2,4,6,11H,3,5,7H2,1H3,(H,13,14)
InChIKeyXMKCMVCJZVBVKB-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.50
Rot. Bonds3

About 3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 55164804) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID55164804
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cc[nH]c2)C1
InChIInChI=1S/C10H14N2O4S/c1-10(9(13)14)3-5-12(7-10)17(15,16)8-2-4-11-6-8/h2,4,6,11H,3,5,7H2,1H3,(H,13,14)
InChIKeyXMKCMVCJZVBVKB-UHFFFAOYSA-N
XLogP0.50
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149089
3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55165191
(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467066
3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122071011
3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one
CID 115276564
3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-amine
CID 114267693
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149609
1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63146157
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546
1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80698228
1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145980

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid (CID 55164804) is 3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)c2cc[nH]c2)C1.
What is the InChIKey of 3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XMKCMVCJZVBVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-10(9(13)14)3-5-12(7-10)17(15,16)8-2-4-11-6-8/h2,4,6,11H,3,5,7H2,1H3,(H,13,14).
What are the key properties of 3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55164804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).