tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate

C35H49NO4 — CID 142887148

About tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate

tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate (PubChem CID 142887148) has the molecular formula C35H49NO4 and a molecular weight of 547.78 g/mol. Its IUPAC name is tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate
• PubChem CID: 142887148
• Molecular Formula: C35H49NO4
• Molecular Weight: 547.78 g/mol
• Exact Mass: 547.37
• IUPAC Name: tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate
• SMILES: COc1cc(C(=O)N2[C@@H](C3=CC=C(C)C4C=C4C3)[C@@H](C)C[C@@]2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C
• InChI: InChI=1S/C35H49NO4/c1-21(2)19-35(32(38)40-34(8,9)10)20-23(4)30(24-13-12-22(3)27-17-26(27)16-24)36(35)31(37)25-14-15-28(33(5,6)7)29(18-25)39-11/h12-15,17-18,21,23,27,30H,16,19-20H2,1-11H3/t23-,27?,30+,35-/m0/s1
• InChIKey: KMYMLXFDDROLRB-PYBBDHKVSA-N
• XLogP: 7.80
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.78
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate (CID 142887148) is tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate is COc1cc(C(=O)N2[C@@H](C3=CC=C(C)C4C=C4C3)[C@@H](C)C[C@@]2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C.

What is the InChIKey of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?

The InChIKey is KMYMLXFDDROLRB-PYBBDHKVSA-N. The full InChI is InChI=1S/C35H49NO4/c1-21(2)19-35(32(38)40-34(8,9)10)20-23(4)30(24-13-12-22(3)27-17-26(27)16-24)36(35)31(37)25-14-15-28(33(5,6)7)29(18-25)39-11/h12-15,17-18,21,23,27,30H,16,19-20H2,1-11H3/t23-,27?,30+,35-/m0/s1.

What are the key properties of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?

tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 547.78 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 142887148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).