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

C15H19NO4 — CID 76911037

IUPAC3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(CCO)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-11(2)16(8-9-17)15(20)13-5-3-4-12(10-13)6-7-14(18)19/h3-7,10-11,17H,8-9H2,1-2H3,(H,18,19)
InChIKeyGLNXSFHXNKDOEO-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.63
Rot. Bonds6

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

3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76911037) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76911037
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(CCO)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-11(2)16(8-9-17)15(20)13-5-3-4-12(10-13)6-7-14(18)19/h3-7,10-11,17H,8-9H2,1-2H3,(H,18,19)
InChIKeyGLNXSFHXNKDOEO-UHFFFAOYSA-N
XLogP1.63
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.63
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-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911606
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 76910322
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
(E)-3-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54994969
3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691743
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907328
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-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 76911037) is 3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is CC(C)N(CCO)C(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is GLNXSFHXNKDOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(2)16(8-9-17)15(20)13-5-3-4-12(10-13)6-7-14(18)19/h3-7,10-11,17H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76911037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).