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

C33H37NO4 — CID 10577670

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

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate (PubChem CID 10577670) 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] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
• PubChem CID: 10577670
• 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] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
• SMILES: CCC1C(C(=O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2c2cccc4ccccc24)C3(C)C)C(=O)N1c1ccc(OC)cc1
• InChI: InChI=1S/C33H37NO4/c1-6-26-27(30(35)34(26)21-14-16-22(37-5)17-15-21)31(36)38-29-25-18-19-33(4,32(25,2)3)28(29)24-13-9-11-20-10-7-8-12-23(20)24/h7-17,25-29H,6,18-19H2,1-5H3/t25-,26?,27?,28-,29-,33+/m1/s1
• InChIKey: MABAAXKPRISGIM-MRENLWBLSA-N
• XLogP: 6.74
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	6.74
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] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?

The IUPAC name of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate (CID 10577670) is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-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] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?

The canonical SMILES for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate is CCC1C(C(=O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2c2cccc4ccccc24)C3(C)C)C(=O)N1c1ccc(OC)cc1.

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

The InChIKey is MABAAXKPRISGIM-MRENLWBLSA-N. The full InChI is InChI=1S/C33H37NO4/c1-6-26-27(30(35)34(26)21-14-16-22(37-5)17-15-21)31(36)38-29-25-18-19-33(4,32(25,2)3)28(29)24-13-9-11-20-10-7-8-12-23(20)24/h7-17,25-29H,6,18-19H2,1-5H3/t25-,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] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate has a molecular weight of 511.66 g/mol, XLogP of 6.74, 6 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] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 10577670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).