3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid

C13H15NO4 — CID 54971431

IUPAC3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
SMILESCCOC(=O)Nc1ccc(C=CC(=O)O)c(C)c1
InChIInChI=1S/C13H15NO4/c1-3-18-13(17)14-11-6-4-10(9(2)8-11)5-7-12(15)16/h4-8H,3H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyVOXLUWSWBIYDRT-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.66
Rot. Bonds4

About 3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid

3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid (PubChem CID 54971431) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
PubChem CID54971431
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
SMILESCCOC(=O)Nc1ccc(C=CC(=O)O)c(C)c1
InChIInChI=1S/C13H15NO4/c1-3-18-13(17)14-11-6-4-10(9(2)8-11)5-7-12(15)16/h4-8H,3H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyVOXLUWSWBIYDRT-UHFFFAOYSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.66
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

(E)-3-[4-(carbamoylamino)-2-methylphenyl]prop-2-enoic acid
CID 82236981
(E)-3-[2-methyl-4-(pentanoylamino)phenyl]prop-2-enoic acid
CID 109374942
(E)-3-[2-methyl-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 109374945
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
(E)-3-[4-[(2-methoxy-2-methylpropanoyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 103022373
(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
ethyl N-(4-formyl-3-methoxyphenyl)carbamate
CID 19765047
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
3-[2-methyl-4-(pyrazine-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76937084
ethyl N-(3-butan-2-yl-4-formylphenyl)carbamate
CID 142053484

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid (CID 54971431) is 3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid is CCOC(=O)Nc1ccc(C=CC(=O)O)c(C)c1.
What is the InChIKey of 3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is VOXLUWSWBIYDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-18-13(17)14-11-6-4-10(9(2)8-11)5-7-12(15)16/h4-8H,3H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid?
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 54971431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).