3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid

C16H20FNO3 — CID 76908648

IUPAC3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCCC1CN(Cc2ccc(F)cc2C=CC(=O)O)CCO1
InChIInChI=1S/C16H20FNO3/c1-2-15-11-18(7-8-21-15)10-13-3-5-14(17)9-12(13)4-6-16(19)20/h3-6,9,15H,2,7-8,10-11H2,1H3,(H,19,20)
InChIKeySSXZXHKAYMURMC-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.53
Rot. Bonds5

About 3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid

3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 76908648) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID76908648
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESCCC1CN(Cc2ccc(F)cc2C=CC(=O)O)CCO1
InChIInChI=1S/C16H20FNO3/c1-2-15-11-18(7-8-21-15)10-13-3-5-14(17)9-12(13)4-6-16(19)20/h3-6,9,15H,2,7-8,10-11H2,1H3,(H,19,20)
InChIKeySSXZXHKAYMURMC-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 109375365
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181
(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 114799693
2-(2-ethylmorpholin-4-yl)-5-fluorobenzaldehyde
CID 43562829
5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 55170973
3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 79468265
2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043789
[3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorophenyl]methanamine
CID 43562377
methyl 4-[(4-fluoro-2-methylphenyl)methyl]morpholine-2-carboxylate
CID 115882746
3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 43562689
[3-[(2-ethylmorpholin-4-yl)methyl]-2-fluorophenyl]methanamine
CID 107113113
4-[(2-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)morpholine
CID 81214267

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid (CID 76908648) is 3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid is CCC1CN(Cc2ccc(F)cc2C=CC(=O)O)CCO1.
What is the InChIKey of 3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is SSXZXHKAYMURMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-2-15-11-18(7-8-21-15)10-13-3-5-14(17)9-12(13)4-6-16(19)20/h3-6,9,15H,2,7-8,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid?
3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76908648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).