(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid

C8H12NO7PS — CID 172819810

IUPAC(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid
SMILESCC1C=C(C(=O)O)N2C(=O)C[C@H]2S1.O=P(O)(O)O
InChIInChI=1S/C8H9NO3S.H3O4P/c1-4-2-5(8(11)12)9-6(10)3-7(9)13-4;1-5(2,3)4/h2,4,7H,3H2,1H3,(H,11,12);(H3,1,2,3,4)/t4?,7-;/m1./s1
InChIKeyUBLMSOZGPXLDJA-GUNDQUCTSA-N
MW297.23 g/mol
LogP-0.28
Rot. Bonds1

About (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid

(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid (PubChem CID 172819810) has the molecular formula C8H12NO7PS and a molecular weight of 297.23 g/mol. Its IUPAC name is (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid.

Molecular Properties

Compound Name(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid
PubChem CID172819810
Molecular FormulaC8H12NO7PS
Molecular Weight297.23 g/mol
Exact Mass297.01
IUPAC Name(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid
SMILESCC1C=C(C(=O)O)N2C(=O)C[C@H]2S1.O=P(O)(O)O
InChIInChI=1S/C8H9NO3S.H3O4P/c1-4-2-5(8(11)12)9-6(10)3-7(9)13-4;1-5(2,3)4/h2,4,7H,3H2,1H3,(H,11,12);(H3,1,2,3,4)/t4?,7-;/m1./s1
InChIKeyUBLMSOZGPXLDJA-GUNDQUCTSA-N
XLogP-0.28
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18546771
(6R)-4-butyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163938661
(6R)-4-(2,2-difluoroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398229
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
sodium;hydride;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173457866
N,N-dimethylacetamide;(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 160504873
(6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67908489
(5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide
CID 67837826
(5S)-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 151407509
(5S)-4,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 141004342
(8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl)phosphonic acid
CID 21323920
(6S)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54067249

Frequently Asked Questions

What is the IUPAC name of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid?
The IUPAC name of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid (CID 172819810) is (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid.
What is the SMILES notation for (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid?
The canonical SMILES for (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid is CC1C=C(C(=O)O)N2C(=O)C[C@H]2S1.O=P(O)(O)O.
What is the InChIKey of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid?
The InChIKey is UBLMSOZGPXLDJA-GUNDQUCTSA-N. The full InChI is InChI=1S/C8H9NO3S.H3O4P/c1-4-2-5(8(11)12)9-6(10)3-7(9)13-4;1-5(2,3)4/h2,4,7H,3H2,1H3,(H,11,12);(H3,1,2,3,4)/t4?,7-;/m1./s1.
What are the key properties of (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid?
(6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid has a molecular weight of 297.23 g/mol, XLogP of -0.28, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphoric acid is sourced from PubChem (CID 172819810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).