ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate

C19H21N3O4 — CID 66854415

IUPACethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate
SMILESCCOC(=O)N1C=C(NC(=O)C=Cc2ccccc2)C(=O)N2CCCC12
InChIInChI=1S/C19H21N3O4/c1-2-26-19(25)22-13-15(18(24)21-12-6-9-17(21)22)20-16(23)11-10-14-7-4-3-5-8-14/h3-5,7-8,10-11,13,17H,2,6,9,12H2,1H3,(H,20,23)
InChIKeyGEPNGHSJUPXYNP-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.08
Rot. Bonds4

About ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate

ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate (PubChem CID 66854415) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate
PubChem CID66854415
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Nameethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate
SMILESCCOC(=O)N1C=C(NC(=O)C=Cc2ccccc2)C(=O)N2CCCC12
InChIInChI=1S/C19H21N3O4/c1-2-26-19(25)22-13-15(18(24)21-12-6-9-17(21)22)20-16(23)11-10-14-7-4-3-5-8-14/h3-5,7-8,10-11,13,17H,2,6,9,12H2,1H3,(H,20,23)
InChIKeyGEPNGHSJUPXYNP-UHFFFAOYSA-N
XLogP2.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate 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 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
(E)-N-[2-(1-ethylpiperidin-2-yl)phenyl]-3-phenylprop-2-enamide
CID 20560075
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
(E)-N-[1-(cyclopropylmethyl)-4-methylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 51098826
ethyl 1-cyclohexyl-2-(3-phenylprop-2-enoylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3257098
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine
CID 86754086
ethyl 1-[2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]piperidine-4-carboxylate
CID 51162077
4-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]piperidine-1-carboxylic acid
CID 174690173
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
CID 838209

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate (CID 66854415) is ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate is CCOC(=O)N1C=C(NC(=O)C=Cc2ccccc2)C(=O)N2CCCC12.
What is the InChIKey of ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is GEPNGHSJUPXYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-2-26-19(25)22-13-15(18(24)21-12-6-9-17(21)22)20-16(23)11-10-14-7-4-3-5-8-14/h3-5,7-8,10-11,13,17H,2,6,9,12H2,1H3,(H,20,23).
What are the key properties of ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate?
ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-(3-phenylprop-2-enoylamino)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 66854415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).