3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid

C16H20FNO2 — CID 76908404

IUPAC3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1F)C1CCCC1
InChIInChI=1S/C16H20FNO2/c1-18(14-4-2-3-5-14)11-13-8-6-12(10-15(13)17)7-9-16(19)20/h6-10,14H,2-5,11H2,1H3,(H,19,20)
InChIKeyKORAMNMQDDOKRP-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.30
Rot. Bonds5

About 3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid

3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76908404) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID76908404
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1F)C1CCCC1
InChIInChI=1S/C16H20FNO2/c1-18(14-4-2-3-5-14)11-13-8-6-12(10-15(13)17)7-9-16(19)20/h6-10,14H,2-5,11H2,1H3,(H,19,20)
InChIKeyKORAMNMQDDOKRP-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[[cyclopentyl(methyl)amino]methyl]-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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid (CID 76908404) is 3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid is CN(Cc1ccc(C=CC(=O)O)cc1F)C1CCCC1.
What is the InChIKey of 3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is KORAMNMQDDOKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-18(14-4-2-3-5-14)11-13-8-6-12(10-15(13)17)7-9-16(19)20/h6-10,14H,2-5,11H2,1H3,(H,19,20).
What are the key properties of 3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid?
3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76908404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).