2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate

C17H22N2O5 — CID 126825925

IUPAC2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C17H22N2O5/c1-10(20)24-3-2-18-14(21)15(22)19(16(18)23)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,2-9H2,1H3
InChIKeyOBOVYVQLDMORQP-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.31
Rot. Bonds4

About 2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate

2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate (PubChem CID 126825925) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate
PubChem CID126825925
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C17H22N2O5/c1-10(20)24-3-2-18-14(21)15(22)19(16(18)23)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,2-9H2,1H3
InChIKeyOBOVYVQLDMORQP-UHFFFAOYSA-N
XLogP1.31
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate?
The IUPAC name of 2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate (CID 126825925) is 2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate?
The canonical SMILES for 2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate is CC(=O)OCCN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of 2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate?
The InChIKey is OBOVYVQLDMORQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10(20)24-3-2-18-14(21)15(22)19(16(18)23)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-13H,2-9H2,1H3.
What are the key properties of 2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate?
2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate has a molecular weight of 334.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]ethyl acetate is sourced from PubChem (CID 126825925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).