[(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate

C13H15NO4 — CID 87757371

IUPAC[(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate
SMILESNCCCC(=O)OC(=O)/C=C/c1ccccc1O
InChIInChI=1S/C13H15NO4/c14-9-3-6-12(16)18-13(17)8-7-10-4-1-2-5-11(10)15/h1-2,4-5,7-8,15H,3,6,9,14H2/b8-7+
InChIKeySUJIXSSNUQXSGS-BQYQJAHWSA-N
MW249.27 g/mol
LogP1.21
Rot. Bonds5

About [(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate

[(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate (PubChem CID 87757371) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is [(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate.

Molecular Properties

Compound Name[(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate
PubChem CID87757371
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name[(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate
SMILESNCCCC(=O)OC(=O)/C=C/c1ccccc1O
InChIInChI=1S/C13H15NO4/c14-9-3-6-12(16)18-13(17)8-7-10-4-1-2-5-11(10)15/h1-2,4-5,7-8,15H,3,6,9,14H2/b8-7+
InChIKeySUJIXSSNUQXSGS-BQYQJAHWSA-N
XLogP1.21
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;bis(4-aminobutanoyl) (E)-but-2-enedioate;hydride
CID 174881927
(1Z,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 6436784
(4-methylphenyl)methyl 3-(2-hydroxyphenyl)prop-2-enoate
CID 54312549
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
phenyl 4-aminobutanoate
CID 54753951
[difluoro-(2-fluorophenyl)methyl] 3-(2-hydroxyphenyl)prop-2-enoate
CID 69400219
dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate
CID 59210595
3-(2-hydroxyphenyl)prop-2-enoyl (2S)-2-amino-3-(1-methylindol-3-yl)propanoate
CID 87281293
(E)-19-(2-hydroxyphenyl)nonadec-18-enoic acid
CID 58721548
5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid
CID 173398155
benzyl 4-aminobutanoate;hydrochloride
CID 18707498

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate?
The IUPAC name of [(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate (CID 87757371) is [(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate.
What is the SMILES notation for [(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate?
The canonical SMILES for [(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate is NCCCC(=O)OC(=O)/C=C/c1ccccc1O.
What is the InChIKey of [(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate?
The InChIKey is SUJIXSSNUQXSGS-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15NO4/c14-9-3-6-12(16)18-13(17)8-7-10-4-1-2-5-11(10)15/h1-2,4-5,7-8,15H,3,6,9,14H2/b8-7+.
What are the key properties of [(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate?
[(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate has a molecular weight of 249.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2-hydroxyphenyl)prop-2-enoyl] 4-aminobutanoate is sourced from PubChem (CID 87757371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).