(4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C26H23N3O9 — CID 122231598

About (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 122231598) has the molecular formula C26H23N3O9 and a molecular weight of 521.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 122231598
• Molecular Formula: C26H23N3O9
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.14
• IUPAC Name: (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2[C@@H]1CC(=O)[C@@]2(ONc1c(O)ccc2ccccc12)C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H23N3O9/c1-14(30)22-19-12-21(32)26(28(19)24(22)33,25(34)37-13-15-6-9-17(10-7-15)29(35)36)38-27-23-18-5-3-2-4-16(18)8-11-20(23)31/h2-11,14,19,22,27,30-31H,12-13H2,1H3/t14-,19-,22-,26-/m1/s1
• InChIKey: URNPOEZPIHFWLT-QYCDSJJCSA-N
• XLogP: 2.42
• TPSA: 168.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 122231598) is (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2[C@@H]1CC(=O)[C@@]2(ONc1c(O)ccc2ccccc12)C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is URNPOEZPIHFWLT-QYCDSJJCSA-N. The full InChI is InChI=1S/C26H23N3O9/c1-14(30)22-19-12-21(32)26(28(19)24(22)33,25(34)37-13-15-6-9-17(10-7-15)29(35)36)38-27-23-18-5-3-2-4-16(18)8-11-20(23)31/h2-11,14,19,22,27,30-31H,12-13H2,1H3/t14-,19-,22-,26-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 521.48 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 122231598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).