trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate

C18H19F3N2O6 — CID 13188358

IUPACtrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C\C(=O)OCC(F)(F)F)C2(C)C)C1=O
InChIInChI=1S/C18H19F3N2O6/c1-4-7-22-8-12(24)23(16(22)27)10-29-15(26)14-11(17(14,2)3)5-6-13(25)28-9-18(19,20)21/h1,5-6,11,14H,7-10H2,2-3H3/b6-5-/t11-,14-/m0/s1
InChIKeyQJCGYFNFFCEKJS-NCETYUCASA-N
MW416.35 g/mol
LogP1.32
Rot. Bonds7

About trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate

trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 13188358) has the molecular formula C18H19F3N2O6 and a molecular weight of 416.35 g/mol. Its IUPAC name is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate
PubChem CID13188358
Molecular FormulaC18H19F3N2O6
Molecular Weight416.35 g/mol
Exact Mass416.12
IUPAC Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C\C(=O)OCC(F)(F)F)C2(C)C)C1=O
InChIInChI=1S/C18H19F3N2O6/c1-4-7-22-8-12(24)23(16(22)27)10-29-15(26)14-11(17(14,2)3)5-6-13(25)28-9-18(19,20)21/h1,5-6,11,14H,7-10H2,2-3H3/b6-5-/t11-,14-/m0/s1
InChIKeyQJCGYFNFFCEKJS-NCETYUCASA-N
XLogP1.32
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate (CID 13188358) is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate is C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C\C(=O)OCC(F)(F)F)C2(C)C)C1=O.
What is the InChIKey of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is QJCGYFNFFCEKJS-NCETYUCASA-N. The full InChI is InChI=1S/C18H19F3N2O6/c1-4-7-22-8-12(24)23(16(22)27)10-29-15(26)14-11(17(14,2)3)5-6-13(25)28-9-18(19,20)21/h1,5-6,11,14H,7-10H2,2-3H3/b6-5-/t11-,14-/m0/s1.
What are the key properties of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 416.35 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 13188358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).