3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid

C8H11NO6S — CID 19748795

IUPAC3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid
SMILESC=CC1C(=O)N(S(=O)(=O)O)C1C(=O)OCC
InChIInChI=1S/C8H11NO6S/c1-3-5-6(8(11)15-4-2)9(7(5)10)16(12,13)14/h3,5-6H,1,4H2,2H3,(H,12,13,14)
InChIKeyAMCJLEAZNSKUMJ-UHFFFAOYSA-N
MW249.24 g/mol
LogP-0.63
Rot. Bonds4

About 3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid

3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 19748795) has the molecular formula C8H11NO6S and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid
PubChem CID19748795
Molecular FormulaC8H11NO6S
Molecular Weight249.24 g/mol
Exact Mass249.03
IUPAC Name3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid
SMILESC=CC1C(=O)N(S(=O)(=O)O)C1C(=O)OCC
InChIInChI=1S/C8H11NO6S/c1-3-5-6(8(11)15-4-2)9(7(5)10)16(12,13)14/h3,5-6H,1,4H2,2H3,(H,12,13,14)
InChIKeyAMCJLEAZNSKUMJ-UHFFFAOYSA-N
XLogP-0.63
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-amino-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-4-oxoazetidine-1-sulfonic acid
CID 131715083
(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
CID 131715085
ethyl (2S,3S,4R,6S)-6-ethenyl-4-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 10808987
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
ethanesulfonic acid;prop-2-en-1-amine
CID 87401120
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
sodium;hydride;2-methoxycarbonyl-4-oxo-3-(3-triethylsilylpropanoylamino)azetidine-1-sulfonic acid
CID 173396230
ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate
CID 19969538
ethyl 3-ethyl-2-methyl-4-prop-2-enylcyclohex-2-ene-1-carboxylate
CID 177491564
ethyl 1-(prop-2-enylsulfamoyl)pyrrolidine-2-carboxylate
CID 62734431
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid (CID 19748795) is 3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid is C=CC1C(=O)N(S(=O)(=O)O)C1C(=O)OCC.
What is the InChIKey of 3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is AMCJLEAZNSKUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6S/c1-3-5-6(8(11)15-4-2)9(7(5)10)16(12,13)14/h3,5-6H,1,4H2,2H3,(H,12,13,14).
What are the key properties of 3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid?
3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 249.24 g/mol, XLogP of -0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-ethoxycarbonyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 19748795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).