3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid

C13H15NO4 — CID 54971727

IUPAC3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCN(CCO)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-14(7-8-15)13(18)11-4-2-3-10(9-11)5-6-12(16)17/h2-6,9,15H,7-8H2,1H3,(H,16,17)
InChIKeySFRQLORTSGCXJP-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.85
Rot. Bonds5

About 3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid

3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 54971727) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID54971727
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCN(CCO)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-14(7-8-15)13(18)11-4-2-3-10(9-11)5-6-12(16)17/h2-6,9,15H,7-8H2,1H3,(H,16,17)
InChIKeySFRQLORTSGCXJP-UHFFFAOYSA-N
XLogP0.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911037
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911606
3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907328
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 77109100
methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate
CID 69335080
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 76910322
3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907075

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid (CID 54971727) is 3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid is CN(CCO)C(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is SFRQLORTSGCXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14(7-8-15)13(18)11-4-2-3-10(9-11)5-6-12(16)17/h2-6,9,15H,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54971727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).