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

C16H19FN2O4 — CID 59035227

IUPACcis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](/C=C(/C)F)C2(C)C)C1=O
InChIInChI=1S/C16H19FN2O4/c1-5-6-18-8-12(20)19(15(18)22)9-23-14(21)13-11(7-10(2)17)16(13,3)4/h1,7,11,13H,6,8-9H2,2-4H3/b10-7-/t11-,13+/m1/s1
InChIKeyLQZONIQALMIJBQ-SHUKBNHRSA-N
MW322.34 g/mol
LogP1.53
Rot. Bonds5

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

cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 59035227) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID59035227
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Namecis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](/C=C(/C)F)C2(C)C)C1=O
InChIInChI=1S/C16H19FN2O4/c1-5-6-18-8-12(20)19(15(18)22)9-23-14(21)13-11(7-10(2)17)16(13,3)4/h1,7,11,13H,6,8-9H2,2-4H3/b10-7-/t11-,13+/m1/s1
InChIKeyLQZONIQALMIJBQ-SHUKBNHRSA-N
XLogP1.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.53
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 cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 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) is cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](/C=C(/C)F)C2(C)C)C1=O.
What is the InChIKey of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is LQZONIQALMIJBQ-SHUKBNHRSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-5-6-18-8-12(20)19(15(18)22)9-23-14(21)13-11(7-10(2)17)16(13,3)4/h1,7,11,13H,6,8-9H2,2-4H3/b10-7-/t11-,13+/m1/s1.
What are the key properties of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 322.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 59035227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).