ChemFOnt: Showing chemical card for 3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester (CFc000236868)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:45 UTC

Chemfont ID

CFc000236868

Molecule Identification

Common Name

3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester

Definition

propan-2-yl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate belongs to the class of organic compounds known as phenyltropanes. Phenyltropanes are compounds containing a phenyl group linked to a tropane moiety. Tropane is an organonitrogenous [3.2.1] bicyclic organic compound. Based on a literature review very few articles have been published on propan-2-yl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Propan-2-yl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid	Generator
3b-(4-Iodophenyl)tropan-2b-carboxylate isopropyl ester	Generator
3b-(4-Iodophenyl)tropan-2b-carboxylic acid isopropyl ester	Generator
3beta-(4-Iodophenyl)tropan-2beta-carboxylate isopropyl ester	Generator
3Β-(4-iodophenyl)tropan-2β-carboxylate isopropyl ester	Generator
3Β-(4-iodophenyl)tropan-2β-carboxylic acid isopropyl ester	Generator

Chemical Formula

C₁₈H₂₄INO₂

Average Molecular Weight

413.299

Monoisotopic Molecular Weight

413.08517

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)C1C2CCC(CC1C1=CC=C(I)C=C1)N2C

InChI Identifier

InChI=1S/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3

InChI Key

ZAQLTGAFVMGUMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyltropanes. Phenyltropanes are compounds containing a phenyl group linked to a tropane moiety. Tropane is an organonitrogenous [3.2.1] Bicyclic organic compound.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Phenyltropanes

Direct Parent

Phenyltropanes

Alternative Parents

Substituents

Phenyltropane
Phenylpiperidine
Piperidinecarboxylic acid
Halobenzene
Iodobenzene
Aralkylamine
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Piperidine
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Organoiodide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	4.2	ALOGPS
logP	4.21	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.04 m³·mol⁻¹	ChemAxon
Polarizability	38.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257344

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19116903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22896847

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester (CFc000236868)

MOL for CFc000236868 (3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester)

3D MOL for CFc000236868 (3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester)

3D SDF for CFc000236868 (3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester)

3D-SDF for CFc000236868 (3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester)

PDB for CFc000236868 (3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester)

3D PDB for CFc000236868 (3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester)

SMILES for CFc000236868 (3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester)

INCHI for CFc000236868 (3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester)

Structure for CFc000236868 (3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester)

3D Structure for CFc000236868 (3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester)