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

C16H21NO3 — CID 76909426

IUPAC3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCC1COCCN1Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-2-15-12-20-10-9-17(15)11-14-5-3-13(4-6-14)7-8-16(18)19/h3-8,15H,2,9-12H2,1H3,(H,18,19)
InChIKeyWCDRKEDGOQDAPP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.40
Rot. Bonds5

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

3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76909426) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76909426
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCC1COCCN1Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H21NO3/c1-2-15-12-20-10-9-17(15)11-14-5-3-13(4-6-14)7-8-16(18)19/h3-8,15H,2,9-12H2,1H3,(H,18,19)
InChIKeyWCDRKEDGOQDAPP-UHFFFAOYSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.40
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

(3S)-4-benzyl-3-ethylmorpholine
CID 54501252
(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633925
(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 109375335
5-[(3-ethylmorpholin-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295011
4-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzoic acid
CID 106793496
2-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]-N-methylethanamine
CID 105347112
(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637205
4-[(3-ethylmorpholin-4-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 43613257
3-[4-[(4-methylphenyl)methyl]morpholin-3-yl]propanoic acid
CID 117009392
(E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 43542460
2-[(3-ethylmorpholin-4-yl)methyl]furan-3-carboxylic acid
CID 43613412
4-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-ethylmorpholine
CID 103998079

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (CID 76909426) is 3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is CCC1COCCN1Cc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is WCDRKEDGOQDAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-15-12-20-10-9-17(15)11-14-5-3-13(4-6-14)7-8-16(18)19/h3-8,15H,2,9-12H2,1H3,(H,18,19).
What are the key properties of 3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).