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

C10H11N3O6S — CID 88819627

IUPAC(6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(/C=N/OCC(=O)O)CS[C@H]12
InChIInChI=1S/C10H11N3O6S/c11-6-8(16)13-7(10(17)18)4(3-20-9(6)13)1-12-19-2-5(14)15/h1,6,9H,2-3,11H2,(H,14,15)(H,17,18)/b12-1+/t6-,9-/m1/s1
InChIKeyGMZPISUJJXZKEM-CHIAEEADSA-N
MW301.28 g/mol
LogP-1.35
Rot. Bonds5

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

(6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88819627) has the molecular formula C10H11N3O6S and a molecular weight of 301.28 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88819627
Molecular FormulaC10H11N3O6S
Molecular Weight301.28 g/mol
Exact Mass301.04
IUPAC Name(6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(/C=N/OCC(=O)O)CS[C@H]12
InChIInChI=1S/C10H11N3O6S/c11-6-8(16)13-7(10(17)18)4(3-20-9(6)13)1-12-19-2-5(14)15/h1,6,9H,2-3,11H2,(H,14,15)(H,17,18)/b12-1+/t6-,9-/m1/s1
InChIKeyGMZPISUJJXZKEM-CHIAEEADSA-N
XLogP-1.35
TPSA142.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(6R)-7-amino-3-(2-morpholin-4-ylethoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411260
(6S,7R)-7-amino-3-(ethynoxyiminomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820209
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(6R)-7-amino-3-(2-carboxyethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411452
(6S)-7-amino-3-(2,2-dichloroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56615323
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
(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
(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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88819627) is (6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=N/OCC(=O)O)CS[C@H]12.
What is the InChIKey of (6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GMZPISUJJXZKEM-CHIAEEADSA-N. The full InChI is InChI=1S/C10H11N3O6S/c11-6-8(16)13-7(10(17)18)4(3-20-9(6)13)1-12-19-2-5(14)15/h1,6,9H,2-3,11H2,(H,14,15)(H,17,18)/b12-1+/t6-,9-/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 301.28 g/mol, XLogP of -1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[(E)-carboxymethoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88819627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).