ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate

C17H19N3O7 — CID 36860966

IUPACethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C17H19N3O7/c1-2-25-17(22)19-7-5-18(6-8-19)16(21)4-3-12-9-14-15(27-11-26-14)10-13(12)20(23)24/h3-4,9-10H,2,5-8,11H2,1H3/b4-3+
InChIKeyIQDDVAJFMSHADP-ONEGZZNKSA-N
MW377.35 g/mol
LogP1.64
Rot. Bonds4

About ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 36860966) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID36860966
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Nameethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C17H19N3O7/c1-2-25-17(22)19-7-5-18(6-8-19)16(21)4-3-12-9-14-15(27-11-26-14)10-13(12)20(23)24/h3-4,9-10H,2,5-8,11H2,1H3/b4-3+
InChIKeyIQDDVAJFMSHADP-ONEGZZNKSA-N
XLogP1.64
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(azepan-1-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9036654
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9269233
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226605
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716491
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653904
2-[methyl-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 69443624
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653212
(3,4-dimethylphenyl) (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9192248

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate (CID 36860966) is ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)CC1.
What is the InChIKey of ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is IQDDVAJFMSHADP-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-2-25-17(22)19-7-5-18(6-8-19)16(21)4-3-12-9-14-15(27-11-26-14)10-13(12)20(23)24/h3-4,9-10H,2,5-8,11H2,1H3/b4-3+.
What are the key properties of ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 377.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 36860966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).