(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H17N3O5S — CID 22820417

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C/N(C)C)[C@H]2SC1
InChIInChI=1S/C13H17N3O5S/c1-7(17)21-4-8-5-22-12-9(14-6-15(2)3)11(18)16(12)10(8)13(19)20/h6,9,12H,4-5H2,1-3H3,(H,19,20)/b14-6+/t9-,12-/m1/s1
InChIKeyMXRATPOWCRKHPZ-JHRVTLRHSA-N
MW327.36 g/mol
LogP-0.24
Rot. Bonds5

About (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22820417) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22820417
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C/N(C)C)[C@H]2SC1
InChIInChI=1S/C13H17N3O5S/c1-7(17)21-4-8-5-22-12-9(14-6-15(2)3)11(18)16(12)10(8)13(19)20/h6,9,12H,4-5H2,1-3H3,(H,19,20)/b14-6+/t9-,12-/m1/s1
InChIKeyMXRATPOWCRKHPZ-JHRVTLRHSA-N
XLogP-0.24
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
CID 173354791
(6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22815179
(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylidenecarbamothioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54329915
(6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
CID 173354784
(6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54383024
(6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789591
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88754397
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54193402
(6R,7R)-3-(acetyloxymethyl)-7-carbamimidoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22826427
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-sulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154413050

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22820417) is (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C/N(C)C)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MXRATPOWCRKHPZ-JHRVTLRHSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-7(17)21-4-8-5-22-12-9(14-6-15(2)3)11(18)16(12)10(8)13(19)20/h6,9,12H,4-5H2,1-3H3,(H,19,20)/b14-6+/t9-,12-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22820417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).