ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate

C17H20N2O5 — CID 881665

IUPACethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H20N2O5/c1-2-22-17(21)19-9-7-18(8-10-19)16(20)6-4-13-3-5-14-15(11-13)24-12-23-14/h3-6,11H,2,7-10,12H2,1H3/b6-4+
InChIKeyDVAFKZUBFBISBT-GQCTYLIASA-N
MW332.36 g/mol
LogP1.73
Rot. Bonds3

About ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 881665) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID881665
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nameethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H20N2O5/c1-2-22-17(21)19-9-7-18(8-10-19)16(20)6-4-13-3-5-14-15(11-13)24-12-23-14/h3-6,11H,2,7-10,12H2,1H3/b6-4+
InChIKeyDVAFKZUBFBISBT-GQCTYLIASA-N
XLogP1.73
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 36860966
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26204228
O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
CID 6450715
4-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]-N-ethylpiperazine-1-carboxamide
CID 178072272
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350756
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate (CID 881665) is ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is DVAFKZUBFBISBT-GQCTYLIASA-N. The full InChI is InChI=1S/C17H20N2O5/c1-2-22-17(21)19-9-7-18(8-10-19)16(20)6-4-13-3-5-14-15(11-13)24-12-23-14/h3-6,11H,2,7-10,12H2,1H3/b6-4+.
What are the key properties of ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 881665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).