3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid

C14H14FNO4 — CID 79468265

IUPAC3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1CN1CCOCC1=O
InChIInChI=1S/C14H14FNO4/c15-12-3-1-11(10(7-12)2-4-14(18)19)8-16-5-6-20-9-13(16)17/h1-4,7H,5-6,8-9H2,(H,18,19)
InChIKeyNRGRZHQVNQQXSP-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.28
Rot. Bonds4

About 3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid

3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 79468265) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID79468265
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Name3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1CN1CCOCC1=O
InChIInChI=1S/C14H14FNO4/c15-12-3-1-11(10(7-12)2-4-14(18)19)8-16-5-6-20-9-13(16)17/h1-4,7H,5-6,8-9H2,(H,18,19)
InChIKeyNRGRZHQVNQQXSP-UHFFFAOYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.28
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
4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79468005
3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76908648
5-amino-2-[(3-oxomorpholin-4-yl)methyl]benzoic acid
CID 174506668
5-methyl-4-[(3-oxomorpholin-4-yl)methyl]furan-2-carboxylic acid
CID 79468797
3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 76990361
3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037676
4-[2-(3-fluorophenyl)-2-oxoethyl]morpholin-3-one
CID 79468395
3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76909432
(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 114799693
(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 109375516

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (CID 79468265) is 3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)ccc1CN1CCOCC1=O.
What is the InChIKey of 3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is NRGRZHQVNQQXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4/c15-12-3-1-11(10(7-12)2-4-14(18)19)8-16-5-6-20-9-13(16)17/h1-4,7H,5-6,8-9H2,(H,18,19).
What are the key properties of 3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 279.27 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79468265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).