ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate

C16H20N2O3 — CID 3334141

IUPACethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C16H20N2O3/c1-2-21-16(20)18-12-10-17(11-13-18)15(19)9-8-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3
InChIKeyPLLJUYINOMKYJM-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.00
Rot. Bonds3

About ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate

ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate (PubChem CID 3334141) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
PubChem CID3334141
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C16H20N2O3/c1-2-21-16(20)18-12-10-17(11-13-18)15(19)9-8-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3
InChIKeyPLLJUYINOMKYJM-UHFFFAOYSA-N
XLogP2.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate
CID 156612714
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
3-phenoxy-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one
CID 108569437
ethyl 4-[(E)-3-[4-[4-[(E)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 151225723

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate (CID 3334141) is ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate?
The InChIKey is PLLJUYINOMKYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-21-16(20)18-12-10-17(11-13-18)15(19)9-8-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3.
What are the key properties of ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate?
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate is sourced from PubChem (CID 3334141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).