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

C23H22BrN3O7 — CID 72735096

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

(4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 72735096) has the molecular formula C23H22BrN3O7 and a molecular weight of 532.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 72735096
• Molecular Formula: C23H22BrN3O7
• Molecular Weight: 532.35 g/mol
• Exact Mass: 531.06
• IUPAC Name: (4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-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(CNc1ccc(Br)cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H22BrN3O7/c1-13(28)20-18-10-19(29)23(26(18)21(20)30,12-25-16-6-4-15(24)5-7-16)22(31)34-11-14-2-8-17(9-3-14)27(32)33/h2-9,13,18,20,25,28H,10-12H2,1H3/t13-,18-,20-,23+/m1/s1
• InChIKey: OSSJYMRFNBAAPB-RILOUYRMSA-N
• XLogP: 2.43
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 72735096) is (4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-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(CNc1ccc(Br)cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is OSSJYMRFNBAAPB-RILOUYRMSA-N. The full InChI is InChI=1S/C23H22BrN3O7/c1-13(28)20-18-10-19(29)23(26(18)21(20)30,12-25-16-6-4-15(24)5-7-16)22(31)34-11-14-2-8-17(9-3-14)27(32)33/h2-9,13,18,20,25,28H,10-12H2,1H3/t13-,18-,20-,23+/m1/s1.

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

(4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 532.35 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 72735096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).