3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid

C17H23NO3 — CID 76909172

IUPAC3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCC1COC(C)CN1Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C17H23NO3/c1-3-16-12-21-13(2)10-18(16)11-15-7-5-4-6-14(15)8-9-17(19)20/h4-9,13,16H,3,10-12H2,1-2H3,(H,19,20)
InChIKeyHKORKFSWYPEFSB-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.78
Rot. Bonds5

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

3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76909172) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76909172
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCC1COC(C)CN1Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C17H23NO3/c1-3-16-12-21-13(2)10-18(16)11-15-7-5-4-6-14(15)8-9-17(19)20/h4-9,13,16H,3,10-12H2,1-2H3,(H,19,20)
InChIKeyHKORKFSWYPEFSB-UHFFFAOYSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.78
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

methyl 2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoate
CID 82969020
2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-6-fluorophenol
CID 112616028
3-[2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 77016247
2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-4-fluorobenzoic acid
CID 107907776
3-chloro-4-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoic acid
CID 102669918
methyl 2-amino-6-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoate
CID 104824362
[(2R,5S)-5-ethyl-2-methylmorpholin-4-yl]-phenylmethanone
CID 95358527
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridin-2-amine
CID 55075141
5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]furan-2-carboxylic acid
CID 61423944
3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
CID 62893281
3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]furan-2-carbohydrazide
CID 63578733

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (CID 76909172) is 3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is CCC1COC(C)CN1Cc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is HKORKFSWYPEFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-16-12-21-13(2)10-18(16)11-15-7-5-4-6-14(15)8-9-17(19)20/h4-9,13,16H,3,10-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).