methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C21H30INO2 — CID 147211487

IUPACmethyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCC(C)C
InChIInChI=1S/C21H30INO2/c1-14(2)5-4-12-23-17-10-11-19(23)20(21(24)25-3)18(13-17)15-6-8-16(22)9-7-15/h6-9,14,17-20H,4-5,10-13H2,1-3H3
InChIKeyCFGXHFNVQRFIBS-UHFFFAOYSA-N
MW455.38 g/mol
LogP4.84
Rot. Bonds6

About methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 147211487) has the molecular formula C21H30INO2 and a molecular weight of 455.38 g/mol. Its IUPAC name is methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID147211487
Molecular FormulaC21H30INO2
Molecular Weight455.38 g/mol
Exact Mass455.13
IUPAC Namemethyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCC(C)C
InChIInChI=1S/C21H30INO2/c1-14(2)5-4-12-23-17-10-11-19(23)20(21(24)25-3)18(13-17)15-6-8-16(22)9-7-15/h6-9,14,17-20H,4-5,10-13H2,1-3H3
InChIKeyCFGXHFNVQRFIBS-UHFFFAOYSA-N
XLogP4.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 147211487) is methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCC(C)C.
What is the InChIKey of methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is CFGXHFNVQRFIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30INO2/c1-14(2)5-4-12-23-17-10-11-19(23)20(21(24)25-3)18(13-17)15-6-8-16(22)9-7-15/h6-9,14,17-20H,4-5,10-13H2,1-3H3.
What are the key properties of methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 455.38 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 147211487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).