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

C33H37NO4 — CID 10720529

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

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 10720529) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate
• PubChem CID: 10720529
• Molecular Formula: C33H37NO4
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.27
• IUPAC Name: [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccc(N2CC(C)C(C(=O)O[C@@H]3[C@H]4CC[C@@](C)([C@@H]3c3cccc5ccccc35)C4(C)C)C2=O)cc1
• InChI: InChI=1S/C33H37NO4/c1-20-19-34(22-13-15-23(37-5)16-14-22)30(35)27(20)31(36)38-29-26-17-18-33(4,32(26,2)3)28(29)25-12-8-10-21-9-6-7-11-24(21)25/h6-16,20,26-29H,17-19H2,1-5H3/t20?,26-,27?,28-,29-,33+/m1/s1
• InChIKey: JLSBPTITDLPZIR-OUHIHPTISA-N
• XLogP: 6.60
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate (CID 10720529) is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate.

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

The canonical SMILES for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate is COc1ccc(N2CC(C)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 [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate?

The InChIKey is JLSBPTITDLPZIR-OUHIHPTISA-N. The full InChI is InChI=1S/C33H37NO4/c1-20-19-34(22-13-15-23(37-5)16-14-22)30(35)27(20)31(36)38-29-26-17-18-33(4,32(26,2)3)28(29)25-12-8-10-21-9-6-7-11-24(21)25/h6-16,20,26-29H,17-19H2,1-5H3/t20?,26-,27?,28-,29-,33+/m1/s1.

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

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 511.66 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 10720529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).