3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium

C13H19ClN3O2S+ — CID 91281473

IUPAC3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium
SMILESC[N+](C)(C)CC=CC1=C(C(=O)Cl)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C13H19ClN3O2S/c1-17(2,3)6-4-5-8-7-20-13-9(15)12(19)16(13)10(8)11(14)18/h4-5,9,13H,6-7,15H2,1-3H3/q+1/t9-,13-/m1/s1
InChIKeyJABUBMPXHMAOPL-NOZJJQNGSA-N
MW316.83 g/mol
LogP0.51
Rot. Bonds4

About 3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium

3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium (PubChem CID 91281473) has the molecular formula C13H19ClN3O2S+ and a molecular weight of 316.83 g/mol. Its IUPAC name is 3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium.

Molecular Properties

Compound Name3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium
PubChem CID91281473
Molecular FormulaC13H19ClN3O2S+
Molecular Weight316.83 g/mol
Exact Mass316.09
IUPAC Name3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium
SMILESC[N+](C)(C)CC=CC1=C(C(=O)Cl)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C13H19ClN3O2S/c1-17(2,3)6-4-5-8-7-20-13-9(15)12(19)16(13)10(8)11(14)18/h4-5,9,13H,6-7,15H2,1-3H3/q+1/t9-,13-/m1/s1
InChIKeyJABUBMPXHMAOPL-NOZJJQNGSA-N
XLogP0.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium with MolForge

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Related Compounds

(6R,7R)-7-amino-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 57151557
(6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 90686266
3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium
CID 91582928
(6S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67699056
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
CID 159601700
CID 159601700
(6S,7R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70426021
(6S)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 66916155
7-amino-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20715307
(6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 54124392
potassium;(6R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173241208
(6R,7R)-7-amino-3-[(Z)-4-carbamoyloxybut-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139643831

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium?
The IUPAC name of 3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium (CID 91281473) is 3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium.
What is the SMILES notation for 3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium?
The canonical SMILES for 3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium is C[N+](C)(C)CC=CC1=C(C(=O)Cl)N2C(=O)[C@@H](N)[C@H]2SC1.
What is the InChIKey of 3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium?
The InChIKey is JABUBMPXHMAOPL-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H19ClN3O2S/c1-17(2,3)6-4-5-8-7-20-13-9(15)12(19)16(13)10(8)11(14)18/h4-5,9,13H,6-7,15H2,1-3H3/q+1/t9-,13-/m1/s1.
What are the key properties of 3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium?
3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium has a molecular weight of 316.83 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium is sourced from PubChem (CID 91281473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).