tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H31IN2O2 — CID 163989040

About tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163989040) has the molecular formula C21H31IN2O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 163989040
• Molecular Formula: C21H31IN2O2
• Molecular Weight: 470.40 g/mol
• Exact Mass: 470.14
• IUPAC Name: tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCCc1cc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)ccc1CI
• InChI: InChI=1S/C21H31IN2O2/c1-5-6-15-11-17(8-7-16(15)12-22)23-13-18-9-10-19(14-23)24(18)20(25)26-21(2,3)4/h7-8,11,18-19H,5-6,9-10,12-14H2,1-4H3
• InChIKey: TYXOKRZMGPSAQC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.40
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163989040) is tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCCc1cc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)ccc1CI.

What is the InChIKey of tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is TYXOKRZMGPSAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31IN2O2/c1-5-6-15-11-17(8-7-16(15)12-22)23-13-18-9-10-19(14-23)24(18)20(25)26-21(2,3)4/h7-8,11,18-19H,5-6,9-10,12-14H2,1-4H3.

What are the key properties of tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 470.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163989040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).