(6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H12N2O6S — CID 88626125

IUPAC(6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OC(NC=O)C1=C(C(=O)O)N2C(=O)C[C@H]2SC1
InChIInChI=1S/C11H12N2O6S/c1-5(15)19-10(12-4-14)6-3-20-8-2-7(16)13(8)9(6)11(17)18/h4,8,10H,2-3H2,1H3,(H,12,14)(H,17,18)/t8-,10?/m1/s1
InChIKeyVJPNJDKGEYJSPI-HNHGDDPOSA-N
MW300.29 g/mol
LogP-0.73
Rot. Bonds5

About (6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88626125) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is (6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88626125
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name(6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OC(NC=O)C1=C(C(=O)O)N2C(=O)C[C@H]2SC1
InChIInChI=1S/C11H12N2O6S/c1-5(15)19-10(12-4-14)6-3-20-8-2-7(16)13(8)9(6)11(17)18/h4,8,10H,2-3H2,1H3,(H,12,14)(H,17,18)/t8-,10?/m1/s1
InChIKeyVJPNJDKGEYJSPI-HNHGDDPOSA-N
XLogP-0.73
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R)-3-[acetyloxy-[(4-oxo-4-phenylbut-2-enoyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54474407
(6R)-3-[acetyloxy(isocyano)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88836260
3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454
(6S)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790783
(6R)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70165325
3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
CID 141441596
3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine
CID 175866003
(6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88799134
(6R)-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 143301136
bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 161406211
benzhydryl 3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14525270
3-butoxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174597223

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88626125) is (6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OC(NC=O)C1=C(C(=O)O)N2C(=O)C[C@H]2SC1.
What is the InChIKey of (6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VJPNJDKGEYJSPI-HNHGDDPOSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-5(15)19-10(12-4-14)6-3-20-8-2-7(16)13(8)9(6)11(17)18/h4,8,10H,2-3H2,1H3,(H,12,14)(H,17,18)/t8-,10?/m1/s1.
What are the key properties of (6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 300.29 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[acetyloxy(formamido)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88626125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).