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

C17H22INO2 — CID 22977887

IUPACmethyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1I
InChIInChI=1S/C17H22INO2/c1-3-10-4-5-11(8-14(10)18)13-9-12-6-7-15(19-12)16(13)17(20)21-2/h4-5,8,12-13,15-16,19H,3,6-7,9H2,1-2H3
InChIKeyBSMPOYNWUIFFDN-UHFFFAOYSA-N
MW399.27 g/mol
LogP3.25
Rot. Bonds3

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

methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22977887) has the molecular formula C17H22INO2 and a molecular weight of 399.27 g/mol. Its IUPAC name is methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22977887
Molecular FormulaC17H22INO2
Molecular Weight399.27 g/mol
Exact Mass399.07
IUPAC Namemethyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1I
InChIInChI=1S/C17H22INO2/c1-3-10-4-5-11(8-14(10)18)13-9-12-6-7-15(19-12)16(13)17(20)21-2/h4-5,8,12-13,15-16,19H,3,6-7,9H2,1-2H3
InChIKeyBSMPOYNWUIFFDN-UHFFFAOYSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(4-ethyl-3-iodophenyl)-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

Related Compounds

Ioflupane I-123
CID 3086674
Win 35428
CID 105056
Ioflupane
CID 10048368
Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-((2E)-3-iodo-2-propen-1-yl)-8-azabicyclo(3.2.1)octane-2-carboxylate
CID 6440180
Troparil
CID 170832
Iometopane
CID 108220
3-p-Tolyl-8-aza-bicyclo[3.2.1]octane
CID 10106631
3-(4-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester
CID 22896847
3-(4-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 9952054
Lbt-999
CID 57391708
8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 9881979
methyl (2S,3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44462219

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22977887) is methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is CCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1I.
What is the InChIKey of methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is BSMPOYNWUIFFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO2/c1-3-10-4-5-11(8-14(10)18)13-9-12-6-7-15(19-12)16(13)17(20)21-2/h4-5,8,12-13,15-16,19H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 399.27 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethyl-3-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22977887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).