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

C17H19FN2O6 — CID 86739832

IUPACtrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C(/F)C(=O)OC)C2(C)C)C1=O
InChIInChI=1S/C17H19FN2O6/c1-5-6-19-8-12(21)20(16(19)24)9-26-15(23)13-10(17(13,2)3)7-11(18)14(22)25-4/h1,7,10,13H,6,8-9H2,2-4H3/b11-7+/t10-,13-/m0/s1
InChIKeyVXWVLTCRGKBDMZ-CVAJJVNSSA-N
MW366.35 g/mol
LogP0.68
Rot. Bonds6

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

trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 86739832) has the molecular formula C17H19FN2O6 and a molecular weight of 366.35 g/mol. Its IUPAC name is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID86739832
Molecular FormulaC17H19FN2O6
Molecular Weight366.35 g/mol
Exact Mass366.12
IUPAC Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C(/F)C(=O)OC)C2(C)C)C1=O
InChIInChI=1S/C17H19FN2O6/c1-5-6-19-8-12(21)20(16(19)24)9-26-15(23)13-10(17(13,2)3)7-11(18)14(22)25-4/h1,7,10,13H,6,8-9H2,2-4H3/b11-7+/t10-,13-/m0/s1
InChIKeyVXWVLTCRGKBDMZ-CVAJJVNSSA-N
XLogP0.68
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 50.68
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,3R)-3-[(E)-2-fluoro-3-methoxy-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,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 86739832) is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(E)-2-fluoro-3-methoxy-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,3R)-3-[(E)-2-fluoro-3-methoxy-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,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](/C=C(/F)C(=O)OC)C2(C)C)C1=O.
What is the InChIKey of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VXWVLTCRGKBDMZ-CVAJJVNSSA-N. The full InChI is InChI=1S/C17H19FN2O6/c1-5-6-19-8-12(21)20(16(19)24)9-26-15(23)13-10(17(13,2)3)7-11(18)14(22)25-4/h1,7,10,13H,6,8-9H2,2-4H3/b11-7+/t10-,13-/m0/s1.
What are the key properties of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 366.35 g/mol, XLogP of 0.68, 6 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,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 86739832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).