(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

C17H24N3O3S+ — CID 21129333

About (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

(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 (PubChem CID 21129333) has the molecular formula C17H24N3O3S+ and a molecular weight of 350.46 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 21129333
• Molecular Formula: C17H24N3O3S+
• Molecular Weight: 350.46 g/mol
• Exact Mass: 350.15
• IUPAC Name: (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
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[N+]34CCC(CC3)CC4)CS[C@H]12
• InChI: InChI=1S/C17H23N3O3S/c18-13-15(21)19-14(17(22)23)12(10-24-16(13)19)2-1-6-20-7-3-11(4-8-20)5-9-20/h1-2,11,13,16H,3-10,18H2/p+1/b2-1+/t11?,13-,16-,20?/m1/s1
• InChIKey: UJXLXPPKEOZIGY-BXMXCYHSSA-O
• XLogP: 0.75
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.46
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[N+]34CCC(CC3)CC4)CS[C@H]12.

What is the InChIKey of (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?

The InChIKey is UJXLXPPKEOZIGY-BXMXCYHSSA-O. The full InChI is InChI=1S/C17H23N3O3S/c18-13-15(21)19-14(17(22)23)12(10-24-16(13)19)2-1-6-20-7-3-11(4-8-20)5-9-20/h1-2,11,13,16H,3-10,18H2/p+1/b2-1+/t11?,13-,16-,20?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 350.46 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 21129333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).