(4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate

C13H15NO3 — CID 67832284

IUPAC(4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate
SMILESCC(C)c1ccc(OC(=O)/C=C\C(N)=O)cc1
InChIInChI=1S/C13H15NO3/c1-9(2)10-3-5-11(6-4-10)17-13(16)8-7-12(14)15/h3-9H,1-2H3,(H2,14,15)/b8-7-
InChIKeyGAUXWMYYWRTMEV-FPLPWBNLSA-N
MW233.27 g/mol
LogP1.76
Rot. Bonds4

About (4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate

(4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate (PubChem CID 67832284) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate
PubChem CID67832284
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate
SMILESCC(C)c1ccc(OC(=O)/C=C\C(N)=O)cc1
InChIInChI=1S/C13H15NO3/c1-9(2)10-3-5-11(6-4-10)17-13(16)8-7-12(14)15/h3-9H,1-2H3,(H2,14,15)/b8-7-
InChIKeyGAUXWMYYWRTMEV-FPLPWBNLSA-N
XLogP1.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate 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

(4-propan-2-ylphenyl) carbamate
CID 57008477
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737
[4-(4-propan-2-ylphenyl)phenyl] 2-methylpropanoate
CID 89484565
ethane;(E)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 142207666
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
(4-propan-2-ylphenyl) (E)-3-naphthalen-1-ylprop-2-enoate
CID 6301876
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
CID 23528175
[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16551636
4-(4-propan-2-ylphenoxy)benzamide
CID 142414866
[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16551418

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate?
The IUPAC name of (4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate (CID 67832284) is (4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate.
What is the SMILES notation for (4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate?
The canonical SMILES for (4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate is CC(C)c1ccc(OC(=O)/C=C\C(N)=O)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate?
The InChIKey is GAUXWMYYWRTMEV-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(2)10-3-5-11(6-4-10)17-13(16)8-7-12(14)15/h3-9H,1-2H3,(H2,14,15)/b8-7-.
What are the key properties of (4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate?
(4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate is sourced from PubChem (CID 67832284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).