(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C29H22F3N3O11 — CID 159616098

About (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 159616098) has the molecular formula C29H22F3N3O11 and a molecular weight of 645.50 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 159616098
• Molecular Formula: C29H22F3N3O11
• Molecular Weight: 645.50 g/mol
• Exact Mass: 645.12
• IUPAC Name: (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COC(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[C@H](C)[C@H]12
• InChI: InChI=1S/C29H22F3N3O11/c1-12-18(11-44-28(41)33-15-5-8-17-19(29(30,31)32)10-21(37)45-20(17)9-15)24(34-23(12)22(13(2)36)25(34)38)27(40)46-26(39)14-3-6-16(7-4-14)35(42)43/h3-10,12-13,22-23,36H,11H2,1-2H3,(H,33,41)/t12-,13+,22+,23+/m0/s1
• InChIKey: MNHPETVVFOGFDQ-LPWDXZGXSA-N
• XLogP: 3.76
• TPSA: 195.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 159616098) is (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(COC(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is MNHPETVVFOGFDQ-LPWDXZGXSA-N. The full InChI is InChI=1S/C29H22F3N3O11/c1-12-18(11-44-28(41)33-15-5-8-17-19(29(30,31)32)10-21(37)45-20(17)9-15)24(34-23(12)22(13(2)36)25(34)38)27(40)46-26(39)14-3-6-16(7-4-14)35(42)43/h3-10,12-13,22-23,36H,11H2,1-2H3,(H,33,41)/t12-,13+,22+,23+/m0/s1.

What are the key properties of (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 645.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 159616098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).