(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid

C14H16FNO3 — CID 109375365

IUPAC(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1CN1CCOCC1
InChIInChI=1S/C14H16FNO3/c15-13-3-1-12(10-16-5-7-19-8-6-16)11(9-13)2-4-14(17)18/h1-4,9H,5-8,10H2,(H,17,18)/b4-2+
InChIKeyAPNWYRZWILVZTM-DUXPYHPUSA-N
MW265.28 g/mol
LogP1.76
Rot. Bonds4

About (E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid

(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 109375365) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID109375365
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1CN1CCOCC1
InChIInChI=1S/C14H16FNO3/c15-13-3-1-12(10-16-5-7-19-8-6-16)11(9-13)2-4-14(17)18/h1-4,9H,5-8,10H2,(H,17,18)/b4-2+
InChIKeyAPNWYRZWILVZTM-DUXPYHPUSA-N
XLogP1.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.76
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

3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181
3-[5-fluoro-2-[(3-oxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 79468265
3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76908648
3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979609
3-[3-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979620
(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 114799693
3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76909432
(E)-3-[2-[(4-chloropyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 109375516
3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037676
3-[5-fluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 76990361
5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
CID 63292624
4-[(5-fluoro-2-iodophenyl)methyl]morpholine
CID 154827579

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid (CID 109375365) is (E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1CN1CCOCC1.
What is the InChIKey of (E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is APNWYRZWILVZTM-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H16FNO3/c15-13-3-1-12(10-16-5-7-19-8-6-16)11(9-13)2-4-14(17)18/h1-4,9H,5-8,10H2,(H,17,18)/b4-2+.
What are the key properties of (E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 265.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).