ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate

C16H18N2O4 — CID 15371571

IUPACethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1(C)N(C(C)=O)C(=O)N1c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-4-22-14(20)10-11-16(3)17(12(2)19)15(21)18(16)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3/b11-10+
InChIKeyCDLIOWGNNLJHKG-ZHACJKMWSA-N
MW302.33 g/mol
LogP2.31
Rot. Bonds4

About ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate

ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate (PubChem CID 15371571) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate
PubChem CID15371571
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1(C)N(C(C)=O)C(=O)N1c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-4-22-14(20)10-11-16(3)17(12(2)19)15(21)18(16)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3/b11-10+
InChIKeyCDLIOWGNNLJHKG-ZHACJKMWSA-N
XLogP2.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-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

ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
CID 18923354
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
CID 162351471
ethyl (E)-3-(1-phenylaziridin-2-yl)prop-2-enoate
CID 101355177
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 98459518
ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate
CID 54379708
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (Z)-3-[(4S)-6-oxo-1,4,5,5-tetraphenyl-4H-pyridin-2-yl]prop-2-enoate
CID 177407711
ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 2891433
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate (CID 15371571) is ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate is CCOC(=O)/C=C/C1(C)N(C(C)=O)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate?
The InChIKey is CDLIOWGNNLJHKG-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-22-14(20)10-11-16(3)17(12(2)19)15(21)18(16)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3/b11-10+.
What are the key properties of ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate?
ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate has a molecular weight of 302.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidin-2-yl)prop-2-enoate is sourced from PubChem (CID 15371571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).