(E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid

C15H16FNO2 — CID 109375835

IUPAC(E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CC3CCC2C3)c(F)c1
InChIInChI=1S/C15H16FNO2/c16-13-8-10(3-6-15(18)19)2-5-14(13)17-9-11-1-4-12(17)7-11/h2-3,5-6,8,11-12H,1,4,7,9H2,(H,18,19)/b6-3+
InChIKeyYJMAODIWUIXELJ-ZZXKWVIFSA-N
MW261.30 g/mol
LogP2.91
Rot. Bonds3

About (E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 109375835) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is (E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid
PubChem CID109375835
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name(E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CC3CCC2C3)c(F)c1
InChIInChI=1S/C15H16FNO2/c16-13-8-10(3-6-15(18)19)2-5-14(13)17-9-11-1-4-12(17)7-11/h2-3,5-6,8,11-12H,1,4,7,9H2,(H,18,19)/b6-3+
InChIKeyYJMAODIWUIXELJ-ZZXKWVIFSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid 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

3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 77077286
3-[4-(2-carbamoylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76910209
(E)-3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]prop-2-enoic acid
CID 109375834
3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 76910087
2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid
CID 98124961
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,3-difluorobenzoic acid
CID 114017923
3-[3-fluoro-4-(2-methyl-3,5-dioxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77111264
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-N-methylmethanamine
CID 54980972
3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 79709150
3-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 66960769
3-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid
CID 70075918
3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77002718

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid (CID 109375835) is (E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CC3CCC2C3)c(F)c1.
What is the InChIKey of (E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is YJMAODIWUIXELJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H16FNO2/c16-13-8-10(3-6-15(18)19)2-5-14(13)17-9-11-1-4-12(17)7-11/h2-3,5-6,8,11-12H,1,4,7,9H2,(H,18,19)/b6-3+.
What are the key properties of (E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 261.30 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 109375835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).