tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate

C30H45N3O3 — CID 42706341

About tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 42706341) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)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-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate
• PubChem CID: 42706341
• Molecular Formula: C30H45N3O3
• Molecular Weight: 495.71 g/mol
• Exact Mass: 495.35
• IUPAC Name: tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)CCc2ccccc2)CC1
• InChI: InChI=1S/C30H45N3O3/c1-29(2,3)36-28(35)32-18-15-31(16-19-32)17-20-33(27(34)14-11-23-9-7-6-8-10-23)22-24-12-13-25-21-26(24)30(25,4)5/h6-10,12,25-26H,11,13-22H2,1-5H3
• InChIKey: KHTZPFNQPGQTDT-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.71
LogP ≤ 5	4.99
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 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)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-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate (CID 42706341) is tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)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-(3-phenylpropanoyl)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-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCN(CC2=CCC3CC2C3(C)C)C(=O)CCc2ccccc2)CC1.

What is the InChIKey of tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate?

The InChIKey is KHTZPFNQPGQTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3/c1-29(2,3)36-28(35)32-18-15-31(16-19-32)17-20-33(27(34)14-11-23-9-7-6-8-10-23)22-24-12-13-25-21-26(24)30(25,4)5/h6-10,12,25-26H,11,13-22H2,1-5H3.

What are the key properties of tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 495.71 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 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-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 42706341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).