(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C17H20N2O6 — CID 13188353

IUPAC(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)C2C(/C=C/C(=O)OC)C2(C)C)C1=O
InChIInChI=1S/C17H20N2O6/c1-5-8-18-9-12(20)19(16(18)23)10-25-15(22)14-11(17(14,2)3)6-7-13(21)24-4/h1,6-7,11,14H,8-10H2,2-4H3/b7-6+
InChIKeyKRLBCIHIRDWLTJ-VOTSOKGWSA-N
MW348.36 g/mol
LogP0.39
Rot. Bonds6

About (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 13188353) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID13188353
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)C2C(/C=C/C(=O)OC)C2(C)C)C1=O
InChIInChI=1S/C17H20N2O6/c1-5-8-18-9-12(20)19(16(18)23)10-25-15(22)14-11(17(14,2)3)6-7-13(21)24-4/h1,6-7,11,14H,8-10H2,2-4H3/b7-6+
InChIKeyKRLBCIHIRDWLTJ-VOTSOKGWSA-N
XLogP0.39
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Imiprothrin
CID 123622
(1R)-trans-Imiprothrin
CID 16722126
[3-propargyl-2,5-dioxo-imidazolidinyl]-methyl (1R,cis)2,2-dimethyl-3-[(Z)3-oxo-3-(2,2,2-trifluoroethoxy)-1-propenyl]-cyclopropane-carboxylate
CID 13188358
Imiprothrin, (1R-cis)-
CID 16722127
(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 59035215
(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R)-3-[(E)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 59035222
cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 59035227
3-(2-propynyl)-2,5-dioxoimidazolidinyl-methyl (1R,cis) 2,2-dimethyl-3(E)-[2-fluoro-3-oxo-3-ethoxy-propenyl)-cyclopropane-1-carboxylate
CID 86739826
[3-(2-propyn-1-yl)-2,5-dioxo-1-imidazolidinyl]-methyl (1R,cis,E) 2,2-dimethyl-3-[2-fluoro-3-oxo-3-methoxy-1-propenyl]-cyclopropanecarboxylate
CID 86739832
(3-propargyl-2,5-dioxo-1-imidazolidinyl)-methyl (1R,cis) 2,2-dimethyl-3-[(Z) 3-oxo-3-(2-fluoroethoxy)-1-propenyl]-cyclopropane-carboxylate
CID 86740320
trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88631114
methyl (Z)-3-[(3R)-3-[(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl]-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate
CID 88631144

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 13188353) is (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C#CCN1CC(=O)N(COC(=O)C2C(/C=C/C(=O)OC)C2(C)C)C1=O.
What is the InChIKey of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is KRLBCIHIRDWLTJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-5-8-18-9-12(20)19(16(18)23)10-25-15(22)14-11(17(14,2)3)6-7-13(21)24-4/h1,6-7,11,14H,8-10H2,2-4H3/b7-6+.
What are the key properties of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13188353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).