1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid

C12H17NO6S — CID 166290753

IUPAC1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CC(COC)(C(=O)O)C2)o1
InChIInChI=1S/C12H17NO6S/c1-3-9-4-5-10(19-9)20(16,17)13-6-12(7-13,8-18-2)11(14)15/h4-5H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyZJNNHVQBPLEQQW-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.56
Rot. Bonds6

About 1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid

1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid (PubChem CID 166290753) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid
PubChem CID166290753
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CC(COC)(C(=O)O)C2)o1
InChIInChI=1S/C12H17NO6S/c1-3-9-4-5-10(19-9)20(16,17)13-6-12(7-13,8-18-2)11(14)15/h4-5H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyZJNNHVQBPLEQQW-UHFFFAOYSA-N
XLogP0.56
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-ethylfuran-2-yl)sulfonyl-1,3-dihydroisoindole-4-carboxylic acid
CID 166289318
1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 136548750
5-(3-hydroxy-3-propylazetidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 107215788
ethane;5-ethylfuran-2-sulfonic acid
CID 159027282
3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122071011
5-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
CID 114776516
2-[2-[[1-(5-ethylfuran-2-yl)-2-methoxyethyl]amino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119138904
4-ethyl-1-(5-ethylfuran-2-carbonyl)piperidine-4-carboxylic acid
CID 63125392
1-[5-[[(S)-ethylsulfinyl]methyl]furan-2-yl]sulfonylpyrrolidine
CID 97056140
1-(2,4-dimethylthiophen-3-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid
CID 155954279
[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)furan-2-yl]methanol
CID 115562691
1-[(5-ethylfuran-2-yl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 65064757

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid (CID 166290753) is 1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid is CCc1ccc(S(=O)(=O)N2CC(COC)(C(=O)O)C2)o1.
What is the InChIKey of 1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid?
The InChIKey is ZJNNHVQBPLEQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-3-9-4-5-10(19-9)20(16,17)13-6-12(7-13,8-18-2)11(14)15/h4-5H,3,6-8H2,1-2H3,(H,14,15).
What are the key properties of 1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid?
1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylfuran-2-yl)sulfonyl-3-(methoxymethyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 166290753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).