(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H10N2O7 — CID 23740812

About (4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23740812) has the molecular formula C13H10N2O7 and a molecular weight of 306.23 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23740812
• Molecular Formula: C13H10N2O7
• Molecular Weight: 306.23 g/mol
• Exact Mass: 306.05
• IUPAC Name: (4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: O=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)O[C@H]2CC(=O)N12
• InChI: InChI=1S/C13H10N2O7/c16-9-5-10-14(9)11(13(18)22-10)12(17)21-6-7-1-3-8(4-2-7)15(19)20/h1-4,10-11H,5-6H2/t10-,11+/m0/s1
• InChIKey: MGTJMEHRHAOJDO-WDEREUQCSA-N
• XLogP: 0.12
• TPSA: 116.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.23
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23740812) is (4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)O[C@H]2CC(=O)N12.

What is the InChIKey of (4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is MGTJMEHRHAOJDO-WDEREUQCSA-N. The full InChI is InChI=1S/C13H10N2O7/c16-9-5-10-14(9)11(13(18)22-10)12(17)21-6-7-1-3-8(4-2-7)15(19)20/h1-4,10-11H,5-6H2/t10-,11+/m0/s1.

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

(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 306.23 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23740812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).