1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid

C14H14N3O4S+ — CID 88801798

IUPAC1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
SMILESO=CN[C@@H]1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@H]12
InChIInChI=1S/C14H13N3O4S/c18-8-15-11-12(19)17-6-9(7-22-13(11)17)5-16-3-1-10(2-4-16)14(20)21/h1-4,6,8,11,13H,5,7H2,(H-,15,18,20,21)/p+1/t11-,13-/m1/s1
InChIKeyBOFPXEOCRXCLRZ-DGCLKSJQSA-O
MW320.35 g/mol
LogP-0.41
Rot. Bonds5

About 1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid

1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (PubChem CID 88801798) has the molecular formula C14H14N3O4S+ and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
PubChem CID88801798
Molecular FormulaC14H14N3O4S+
Molecular Weight320.35 g/mol
Exact Mass320.07
IUPAC Name1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
SMILESO=CN[C@@H]1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@H]12
InChIInChI=1S/C14H13N3O4S/c18-8-15-11-12(19)17-6-9(7-22-13(11)17)5-16-3-1-10(2-4-16)14(20)21/h1-4,6,8,11,13H,5,7H2,(H-,15,18,20,21)/p+1/t11-,13-/m1/s1
InChIKeyBOFPXEOCRXCLRZ-DGCLKSJQSA-O
XLogP-0.41
TPSA90.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[(6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 23616053
1-[[(6R)-7-[(2-methylsulfanyl-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 70604423
1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-ethoxy-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 88712367
1-[[(6R)-7-[[(2Z)-2-(3-amino-2H-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 88764725
1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 88712813
1-[[(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopent-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 131713028
1-[[(6R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid
CID 131713030
1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
CID 88712845
(6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride
CID 159891990
1-[[(6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
CID 88713277
1-[[(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylate
CID 88712789
2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate
CID 172712617

Frequently Asked Questions

What is the IUPAC name of 1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?
The IUPAC name of 1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid (CID 88801798) is 1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is O=CN[C@@H]1C(=O)N2C=C(C[n+]3ccc(C(=O)O)cc3)CS[C@H]12.
What is the InChIKey of 1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?
The InChIKey is BOFPXEOCRXCLRZ-DGCLKSJQSA-O. The full InChI is InChI=1S/C14H13N3O4S/c18-8-15-11-12(19)17-6-9(7-22-13(11)17)5-16-3-1-10(2-4-16)14(20)21/h1-4,6,8,11,13H,5,7H2,(H-,15,18,20,21)/p+1/t11-,13-/m1/s1.
What are the key properties of 1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid?
1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6R,7R)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 88801798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).