4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid

C16H19NO4 — CID 77073589

IUPAC4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESCc1ccc(C=CC(=O)N2CCOCC2C(=O)O)c(C)c1
InChIInChI=1S/C16H19NO4/c1-11-3-4-13(12(2)9-11)5-6-15(18)17-7-8-21-10-14(17)16(19)20/h3-6,9,14H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyNEXSNUGYFXKVBO-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.63
Rot. Bonds3

About 4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid

4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid (PubChem CID 77073589) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
PubChem CID77073589
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
SMILESCc1ccc(C=CC(=O)N2CCOCC2C(=O)O)c(C)c1
InChIInChI=1S/C16H19NO4/c1-11-3-4-13(12(2)9-11)5-6-15(18)17-7-8-21-10-14(17)16(19)20/h3-6,9,14H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyNEXSNUGYFXKVBO-UHFFFAOYSA-N
XLogP1.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.63
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-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625
(3R)-4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513575
4-[3-(4-bromophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073541
(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407880
4-[3-(2-ethoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126784174
(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513672
4-[3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073562
(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407884
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126772311
4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126795330
(3S)-4-[(E)-3-pyridin-3-ylprop-2-enoyl]morpholine-3-carboxylic acid
CID 124513568

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid (CID 77073589) is 4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid is Cc1ccc(C=CC(=O)N2CCOCC2C(=O)O)c(C)c1.
What is the InChIKey of 4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
The InChIKey is NEXSNUGYFXKVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-3-4-13(12(2)9-11)5-6-15(18)17-7-8-21-10-14(17)16(19)20/h3-6,9,14H,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid?
4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 77073589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).