tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate

C29H34ClFN4O4 — CID 58946742

About tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 58946742) has the molecular formula C29H34ClFN4O4 and a molecular weight of 557.07 g/mol. Its IUPAC name is tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 58946742
• Molecular Formula: C29H34ClFN4O4
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.23
• IUPAC Name: tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
• SMILES: CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CN(Cc3ccc(F)cc3)CC1CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C29H34ClFN4O4/c1-19(36)32-26-13-22(30)9-7-21(26)8-12-27(37)35-24-15-33(14-20-5-10-23(31)11-6-20)16-25(35)18-34(17-24)28(38)39-29(2,3)4/h5-13,24-25H,14-18H2,1-4H3,(H,32,36)/b12-8+
• InChIKey: KIFCSXKBSUOQQK-XYOKQWHBSA-N
• XLogP: 4.78
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate (CID 58946742) is tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate is CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CN(Cc3ccc(F)cc3)CC1CN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is KIFCSXKBSUOQQK-XYOKQWHBSA-N. The full InChI is InChI=1S/C29H34ClFN4O4/c1-19(36)32-26-13-22(30)9-7-21(26)8-12-27(37)35-24-15-33(14-20-5-10-23(31)11-6-20)16-25(35)18-34(17-24)28(38)39-29(2,3)4/h5-13,24-25H,14-18H2,1-4H3,(H,32,36)/b12-8+.

What are the key properties of tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate?

tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 557.07 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 58946742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).