cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate

C18H22N2O4 — CID 13241316

IUPACcis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](C=C3CCC3)C2(C)C)C1=O
InChIInChI=1S/C18H22N2O4/c1-4-8-19-10-14(21)20(17(19)23)11-24-16(22)15-13(18(15,2)3)9-12-6-5-7-12/h1,9,13,15H,5-8,10-11H2,2-3H3/t13-,15+/m1/s1
InChIKeyUWFCTHZNEIAHHN-HIFRSBDPSA-N
MW330.38 g/mol
LogP1.77
Rot. Bonds5

About cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 13241316) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID13241316
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namecis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](C=C3CCC3)C2(C)C)C1=O
InChIInChI=1S/C18H22N2O4/c1-4-8-19-10-14(21)20(17(19)23)11-24-16(22)15-13(18(15,2)3)9-12-6-5-7-12/h1,9,13,15H,5-8,10-11H2,2-3H3/t13-,15+/m1/s1
InChIKeyUWFCTHZNEIAHHN-HIFRSBDPSA-N
XLogP1.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 13241316) is cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate is C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](C=C3CCC3)C2(C)C)C1=O.
What is the InChIKey of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is UWFCTHZNEIAHHN-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-8-19-10-14(21)20(17(19)23)11-24-16(22)15-13(18(15,2)3)9-12-6-5-7-12/h1,9,13,15H,5-8,10-11H2,2-3H3/t13-,15+/m1/s1.
What are the key properties of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 1.77, 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,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13241316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).