(4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide

C46H47FIN3O9 — CID 159393995

About (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide

(4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide (PubChem CID 159393995) has the molecular formula C46H47FIN3O9 and a molecular weight of 931.80 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide
• PubChem CID: 159393995
• Molecular Formula: C46H47FIN3O9
• Molecular Weight: 931.80 g/mol
• Exact Mass: 931.23
• IUPAC Name: (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide
• SMILES: CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(C[N+]3(C)CC[C@@H](CC(=O)c4ccc(OCc5ccccc5)c(OCc5ccccc5)c4F)C3)[C@H](C)[C@H]12.[I-]
• InChI: InChI=1S/C46H47FN3O9.HI/c1-28(2)39-41-29(3)36(42(48(41)44(39)52)46(54)59-45(53)33-15-17-34(18-16-33)49(55)56)25-50(4)22-21-32(24-50)23-37(51)35-19-20-38(57-26-30-11-7-5-8-12-30)43(40(35)47)58-27-31-13-9-6-10-14-31;/h5-20,28-29,32,39,41H,21-27H2,1-4H3;1H/q+1;/p-1/t29-,32-,39+,41+,50?;/m0./s1
• InChIKey: JLHQFAMHNKXNLN-HHQYHNMNSA-M
• XLogP: 4.71
• TPSA: 142.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	931.80
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?

The IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide (CID 159393995) is (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide.

What is the SMILES notation for (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?

The canonical SMILES for (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide is CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(C[N+]3(C)CC[C@@H](CC(=O)c4ccc(OCc5ccccc5)c(OCc5ccccc5)c4F)C3)[C@H](C)[C@H]12.[I-].

What is the InChIKey of (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?

The InChIKey is JLHQFAMHNKXNLN-HHQYHNMNSA-M. The full InChI is InChI=1S/C46H47FN3O9.HI/c1-28(2)39-41-29(3)36(42(48(41)44(39)52)46(54)59-45(53)33-15-17-34(18-16-33)49(55)56)25-50(4)22-21-32(24-50)23-37(51)35-19-20-38(57-26-30-11-7-5-8-12-30)43(40(35)47)58-27-31-13-9-6-10-14-31;/h5-20,28-29,32,39,41H,21-27H2,1-4H3;1H/q+1;/p-1/t29-,32-,39+,41+,50?;/m0./s1.

What are the key properties of (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?

(4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide has a molecular weight of 931.80 g/mol, XLogP of 4.71, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4S,5R,6R)-3-[[(3S)-3-[2-[2-fluoro-3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-1-methylpyrrolidin-1-ium-1-yl]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide is sourced from PubChem (CID 159393995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).