[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate

C38H38N2O6 — CID 11828250

About [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate

[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 11828250) has the molecular formula C38H38N2O6 and a molecular weight of 618.73 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate
• PubChem CID: 11828250
• Molecular Formula: C38H38N2O6
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.27
• IUPAC Name: [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccc(N2C[C@@H](c3ccc([N+](=O)[O-])cc3)C(C(=O)O[C@H]3[C@@H]4CC[C@](C)([C@H]3c3cccc5ccccc35)C4(C)C)C2=O)cc1
• InChI: InChI=1S/C38H38N2O6/c1-37(2)31-20-21-38(37,3)33(29-11-7-9-23-8-5-6-10-28(23)29)34(31)46-36(42)32-30(24-12-14-26(15-13-24)40(43)44)22-39(35(32)41)25-16-18-27(45-4)19-17-25/h5-19,30-34H,20-22H2,1-4H3/t30-,31-,32?,33-,34-,38+/m0/s1
• InChIKey: HKMKPXPQEYTHGJ-FVTXHZNFSA-N
• XLogP: 7.65
• TPSA: 98.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate (CID 11828250) is [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate is COc1ccc(N2C[C@@H](c3ccc([N+](=O)[O-])cc3)C(C(=O)O[C@H]3[C@@H]4CC[C@](C)([C@H]3c3cccc5ccccc35)C4(C)C)C2=O)cc1.

What is the InChIKey of [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate?

The InChIKey is HKMKPXPQEYTHGJ-FVTXHZNFSA-N. The full InChI is InChI=1S/C38H38N2O6/c1-37(2)31-20-21-38(37,3)33(29-11-7-9-23-8-5-6-10-28(23)29)34(31)46-36(42)32-30(24-12-14-26(15-13-24)40(43)44)22-39(35(32)41)25-16-18-27(45-4)19-17-25/h5-19,30-34H,20-22H2,1-4H3/t30-,31-,32?,33-,34-,38+/m0/s1.

What are the key properties of [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate?

[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 618.73 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11828250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).