ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate

C17H20N2O4 — CID 71952358

IUPACethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C17H20N2O4/c1-2-23-16(21)12-14-17(22)18-10-11-19(14)15(20)9-8-13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3,(H,18,22)
InChIKeyUFDWWHBIERTZBU-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.98
Rot. Bonds5

About ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate

ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate (PubChem CID 71952358) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
PubChem CID71952358
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C17H20N2O4/c1-2-23-16(21)12-14-17(22)18-10-11-19(14)15(20)9-8-13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3,(H,18,22)
InChIKeyUFDWWHBIERTZBU-UHFFFAOYSA-N
XLogP0.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 905610
2-phenylethyl 2-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17195483
2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186923
propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17176001
butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186949
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
ethyl 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetate
CID 18524131
ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate
CID 17093833
3-ethyl-4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 72688402
ethyl 2-[3-oxo-1-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4544194
ethyl 2-[(2S)-1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetate
CID 7172640
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate (CID 71952358) is ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1C(=O)C=Cc1ccccc1.
What is the InChIKey of ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate?
The InChIKey is UFDWWHBIERTZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-23-16(21)12-14-17(22)18-10-11-19(14)15(20)9-8-13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3,(H,18,22).
What are the key properties of ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate?
ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate has a molecular weight of 316.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate is sourced from PubChem (CID 71952358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).