ChemFOnt: Showing chemical card for 3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester (CFc000239411)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:27 UTC

Chemfont ID

CFc000239411

Molecule Identification

Common Name

3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester

Definition

methyl 3-(4-fluorophenyl)-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 methyl 3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid	Generator
b-CFT	Generator
Β-CFT	Generator

Chemical Formula

C₁₆H₂₀FNO₂

Average Molecular Weight

277.339

Monoisotopic Molecular Weight

277.147807051

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)C1C2CCC(CC1C1=CC=C(F)C=C1)N2C

InChI Identifier

InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3

InChI Key

QUSLQENMLDRCTO-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
Fluorobenzene
Halobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Piperidine
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Methyl ester
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organofluoride
Carbonyl group
Organonitrogen compound
Organooxygen 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	0.32 g/L	ALOGPS
logP	2.64	ALOGPS
logP	2.65	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	9.13	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	3	ChemAxon
Refractivity	74.73 m³·mol⁻¹	ChemAxon
Polarizability	28.99 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

HMDB0259895

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8644155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10468744

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester (CFc000239411)

MOL for CFc000239411 (3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester)

3D MOL for CFc000239411 (3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester)

3D SDF for CFc000239411 (3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester)

3D-SDF for CFc000239411 (3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester)

PDB for CFc000239411 (3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester)

3D PDB for CFc000239411 (3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester)

SMILES for CFc000239411 (3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester)

INCHI for CFc000239411 (3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester)

Structure for CFc000239411 (3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester)

3D Structure for CFc000239411 (3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester)