(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate

C13H18N2O4 — CID 149119004

IUPAC(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate
SMILESC#CCN1CC(=O)N(COC(=O)C(C)(C)CC)C1=O
InChIInChI=1S/C13H18N2O4/c1-5-7-14-8-10(16)15(12(14)18)9-19-11(17)13(3,4)6-2/h1H,6-9H2,2-4H3
InChIKeyQZDMEBZRZBATLS-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.82
Rot. Bonds5

About (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate

(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate (PubChem CID 149119004) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate
PubChem CID149119004
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate
SMILESC#CCN1CC(=O)N(COC(=O)C(C)(C)CC)C1=O
InChIInChI=1S/C13H18N2O4/c1-5-7-14-8-10(16)15(12(14)18)9-19-11(17)13(3,4)6-2/h1H,6-9H2,2-4H3
InChIKeyQZDMEBZRZBATLS-UHFFFAOYSA-N
XLogP0.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.82
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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Related Compounds

trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 89037715
cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88903104
(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
cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540647
cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-propan-2-yloxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540651
[2-oxo-2-(2-oxo-4-propanoyloxyazetidin-1-yl)ethyl] 2,2-dimethylbutanoate
CID 67963943
3-(2-hydroxy-2-methylpropyl)-1-methylimidazolidine-2,4-dione
CID 83817541
1-methyl-4-prop-2-ynylpiperazine-2,5-dione
CID 79941844
2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate
CID 59095461
methane;2-piperidin-1-ylethyl 2,2-dimethylbutanoate
CID 157124650
iodomethyl 2,2-dimethylbutanoate
CID 14459667
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate (CID 149119004) is (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate is C#CCN1CC(=O)N(COC(=O)C(C)(C)CC)C1=O.
What is the InChIKey of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is QZDMEBZRZBATLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-5-7-14-8-10(16)15(12(14)18)9-19-11(17)13(3,4)6-2/h1H,6-9H2,2-4H3.
What are the key properties of (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate?
(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 266.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 149119004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).