3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid

C11H15NO5S — CID 122071011

IUPAC3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(C(=O)O)C2)o1
InChIInChI=1S/C11H15NO5S/c1-8-3-4-9(17-8)18(15,16)12-6-5-11(2,7-12)10(13)14/h3-4H,5-7H2,1-2H3,(H,13,14)
InChIKeyMNHNLBVJHMHGJY-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.07
Rot. Bonds3

About 3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid

3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122071011) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID122071011
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(C(=O)O)C2)o1
InChIInChI=1S/C11H15NO5S/c1-8-3-4-9(17-8)18(15,16)12-6-5-11(2,7-12)10(13)14/h3-4H,5-7H2,1-2H3,(H,13,14)
InChIKeyMNHNLBVJHMHGJY-UHFFFAOYSA-N
XLogP1.07
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55164804
3-methyl-1-(1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149089
(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467066
1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145980
1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63146157
1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80698228
(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467290
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80577462
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149609
4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 55179307
3-methyl-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 63135546

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid (CID 122071011) is 3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(C)(C(=O)O)C2)o1.
What is the InChIKey of 3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is MNHNLBVJHMHGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-8-3-4-9(17-8)18(15,16)12-6-5-11(2,7-12)10(13)14/h3-4H,5-7H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid?
3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122071011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).