trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C18H20F2N2O6 — CID 131716202

IUPACtrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C\C(=O)OCC(F)F)C2(C)C)C1=O
InChIInChI=1S/C18H20F2N2O6/c1-4-7-21-8-13(23)22(17(21)26)10-28-16(25)15-11(18(15,2)3)5-6-14(24)27-9-12(19)20/h1,5-6,11-12,15H,7-10H2,2-3H3/b6-5-/t11-,15-/m0/s1
InChIKeyHMNCEGJHJXVXKF-XECJEPNZSA-N
MW398.36 g/mol
LogP1.02
Rot. Bonds8

About trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 131716202) has the molecular formula C18H20F2N2O6 and a molecular weight of 398.36 g/mol. Its IUPAC name is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID131716202
Molecular FormulaC18H20F2N2O6
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C\C(=O)OCC(F)F)C2(C)C)C1=O
InChIInChI=1S/C18H20F2N2O6/c1-4-7-21-8-13(23)22(17(21)26)10-28-16(25)15-11(18(15,2)3)5-6-14(24)27-9-12(19)20/h1,5-6,11-12,15H,7-10H2,2-3H3/b6-5-/t11-,15-/m0/s1
InChIKeyHMNCEGJHJXVXKF-XECJEPNZSA-N
XLogP1.02
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 51.02
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)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 131716202) is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C\C(=O)OCC(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)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is HMNCEGJHJXVXKF-XECJEPNZSA-N. The full InChI is InChI=1S/C18H20F2N2O6/c1-4-7-21-8-13(23)22(17(21)26)10-28-16(25)15-11(18(15,2)3)5-6-14(24)27-9-12(19)20/h1,5-6,11-12,15H,7-10H2,2-3H3/b6-5-/t11-,15-/m0/s1.
What are the key properties of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 398.36 g/mol, XLogP of 1.02, 8 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)-3-[(Z)-3-(2,2-difluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 131716202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).