(5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H21N2O6+ — CID 15097798

About (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15097798) has the molecular formula C22H21N2O6+ and a molecular weight of 409.42 g/mol. Its IUPAC name is (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 15097798
• Molecular Formula: C22H21N2O6+
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.14
• IUPAC Name: (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4cccc(C(=O)O)c4)cc3)C[C@H]12
• InChI: InChI=1S/C22H20N2O6/c1-12(25)18-17-9-16(19(22(29)30)24(17)20(18)26)14-6-4-13(5-7-14)10-23-8-2-3-15(11-23)21(27)28/h2-8,11-12,17-18,25H,9-10H2,1H3,(H-,27,28,29,30)/p+1/t12-,17-,18-/m1/s1
• InChIKey: SULAGBCYEOPXJH-NXOUGTEYSA-O
• XLogP: 1.13
• TPSA: 119.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.42
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15097798) is (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4cccc(C(=O)O)c4)cc3)C[C@H]12.

What is the InChIKey of (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is SULAGBCYEOPXJH-NXOUGTEYSA-O. The full InChI is InChI=1S/C22H20N2O6/c1-12(25)18-17-9-16(19(22(29)30)24(17)20(18)26)14-6-4-13(5-7-14)10-23-8-2-3-15(11-23)21(27)28/h2-8,11-12,17-18,25H,9-10H2,1H3,(H-,27,28,29,30)/p+1/t12-,17-,18-/m1/s1.

What are the key properties of (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 409.42 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15097798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).