(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

C12H15N3O5S — CID 139643831

IUPAC(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
SMILESNC(=O)OCC/C=C\C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C12H15N3O5S/c13-7-9(16)15-8(11(17)18)6(5-21-10(7)15)3-1-2-4-20-12(14)19/h1,3,7,10H,2,4-5,13H2,(H2,14,19)(H,17,18)/b3-1-/t7-,10-/m1/s1
InChIKeySZUMZPDDMBDFCI-CWPQJNMASA-N
MW313.34 g/mol
LogP-0.39
Rot. Bonds5

About (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

(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 (PubChem CID 139643831) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139643831
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name(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
SMILESNC(=O)OCC/C=C\C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C12H15N3O5S/c13-7-9(16)15-8(11(17)18)6(5-21-10(7)15)3-1-2-4-20-12(14)19/h1,3,7,10H,2,4-5,13H2,(H2,14,19)(H,17,18)/b3-1-/t7-,10-/m1/s1
InChIKeySZUMZPDDMBDFCI-CWPQJNMASA-N
XLogP-0.39
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(6R)-7-amino-3-(2-carboxyethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411452
(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)-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
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-[(E)-3-(1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21129333
(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,7R)-7-amino-3-[(E)-3-[(1-amino-1-oxobutan-2-yl)-methylamino]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88623506

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)OCC/C=C\C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1.
What is the InChIKey of (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?
The InChIKey is SZUMZPDDMBDFCI-CWPQJNMASA-N. The full InChI is InChI=1S/C12H15N3O5S/c13-7-9(16)15-8(11(17)18)6(5-21-10(7)15)3-1-2-4-20-12(14)19/h1,3,7,10H,2,4-5,13H2,(H2,14,19)(H,17,18)/b3-1-/t7-,10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 313.34 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139643831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).