trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H16ClFN2O4 — CID 139942036

IUPACtrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](C=C(F)Cl)C2(C)C)C1=O
InChIInChI=1S/C15H16ClFN2O4/c1-4-5-18-7-11(20)19(14(18)22)8-23-13(21)12-9(6-10(16)17)15(12,2)3/h1,6,9,12H,5,7-8H2,2-3H3/t9-,12-/m0/s1
InChIKeySPZHOXIIWNCVSX-CABZTGNLSA-N
MW342.75 g/mol
LogP1.71
Rot. Bonds5

About trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 139942036) has the molecular formula C15H16ClFN2O4 and a molecular weight of 342.75 g/mol. Its IUPAC name is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID139942036
Molecular FormulaC15H16ClFN2O4
Molecular Weight342.75 g/mol
Exact Mass342.08
IUPAC Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](C=C(F)Cl)C2(C)C)C1=O
InChIInChI=1S/C15H16ClFN2O4/c1-4-5-18-7-11(20)19(14(18)22)8-23-13(21)12-9(6-10(16)17)15(12,2)3/h1,6,9,12H,5,7-8H2,2-3H3/t9-,12-/m0/s1
InChIKeySPZHOXIIWNCVSX-CABZTGNLSA-N
XLogP1.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.75
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 139942036) is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](C=C(F)Cl)C2(C)C)C1=O.
What is the InChIKey of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is SPZHOXIIWNCVSX-CABZTGNLSA-N. The full InChI is InChI=1S/C15H16ClFN2O4/c1-4-5-18-7-11(20)19(14(18)22)8-23-13(21)12-9(6-10(16)17)15(12,2)3/h1,6,9,12H,5,7-8H2,2-3H3/t9-,12-/m0/s1.
What are the key properties of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 342.75 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 139942036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).