tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate

C29H44N4O3 — CID 42695387

About tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 42695387) has the molecular formula C29H44N4O3 and a molecular weight of 496.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate
• PubChem CID: 42695387
• Molecular Formula: C29H44N4O3
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.34
• IUPAC Name: tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate
• SMILES: Cc1ccc(NC(=O)N(CCN2CCN(C(=O)OC(C)(C)C)CC2)CC2=CCC3CC2C3(C)C)cc1
• InChI: InChI=1S/C29H44N4O3/c1-21-7-11-24(12-8-21)30-26(34)33(20-22-9-10-23-19-25(22)29(23,5)6)18-15-31-13-16-32(17-14-31)27(35)36-28(2,3)4/h7-9,11-12,23,25H,10,13-20H2,1-6H3,(H,30,34)
• InChIKey: QHZBDLKJXGHWEM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate (CID 42695387) is tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate is Cc1ccc(NC(=O)N(CCN2CCN(C(=O)OC(C)(C)C)CC2)CC2=CCC3CC2C3(C)C)cc1.

What is the InChIKey of tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate?

The InChIKey is QHZBDLKJXGHWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O3/c1-21-7-11-24(12-8-21)30-26(34)33(20-22-9-10-23-19-25(22)29(23,5)6)18-15-31-13-16-32(17-14-31)27(35)36-28(2,3)4/h7-9,11-12,23,25H,10,13-20H2,1-6H3,(H,30,34).

What are the key properties of tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 496.70 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-[(4-methylphenyl)carbamoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 42695387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).