(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C18H25N3O5 — CID 173467142

IUPAC(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)C2C(/C=C(\C)CNOC)C2(C)C)C1=O
InChIInChI=1S/C18H25N3O5/c1-6-7-20-10-14(22)21(17(20)24)11-26-16(23)15-13(18(15,3)4)8-12(2)9-19-25-5/h1,8,13,15,19H,7,9-11H2,2-5H3/b12-8+
InChIKeyLLJIMKZTCRXBEZ-XYOKQWHBSA-N
MW363.41 g/mol
LogP0.75
Rot. Bonds8

About (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 173467142) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID173467142
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)C2C(/C=C(\C)CNOC)C2(C)C)C1=O
InChIInChI=1S/C18H25N3O5/c1-6-7-20-10-14(22)21(17(20)24)11-26-16(23)15-13(18(15,3)4)8-12(2)9-19-25-5/h1,8,13,15,19H,7,9-11H2,2-5H3/b12-8+
InChIKeyLLJIMKZTCRXBEZ-XYOKQWHBSA-N
XLogP0.75
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 173467142) is (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C#CCN1CC(=O)N(COC(=O)C2C(/C=C(\C)CNOC)C2(C)C)C1=O.
What is the InChIKey of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is LLJIMKZTCRXBEZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-6-7-20-10-14(22)21(17(20)24)11-26-16(23)15-13(18(15,3)4)8-12(2)9-19-25-5/h1,8,13,15,19H,7,9-11H2,2-5H3/b12-8+.
What are the key properties of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 173467142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).