3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid

C15H18FNO3 — CID 76904042

IUPAC3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)COCCN1c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H18FNO3/c1-15(2)10-20-8-7-17(15)13-5-3-11(9-12(13)16)4-6-14(18)19/h3-6,9H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyXWPALPQHTPPIRB-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.54
Rot. Bonds3

About 3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid

3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76904042) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid
PubChem CID76904042
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid
SMILESCC1(C)COCCN1c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H18FNO3/c1-15(2)10-20-8-7-17(15)13-5-3-11(9-12(13)16)4-6-14(18)19/h3-6,9H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyXWPALPQHTPPIRB-UHFFFAOYSA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 61433056
1-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]ethanone
CID 61432978
3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77002718
3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906957
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
4-(3,3-dimethylmorpholin-4-yl)-3,5-difluorobenzaldehyde
CID 63050370
5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid
CID 114895703
3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76987311
3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76987289
3-[3-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979620
(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 75487324

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid (CID 76904042) is 3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid is CC1(C)COCCN1c1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is XWPALPQHTPPIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-15(2)10-20-8-7-17(15)13-5-3-11(9-12(13)16)4-6-14(18)19/h3-6,9H,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid?
3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76904042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).