methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate

C21H30N3O5+ — CID 9243722

IUPACmethyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CN2C(=O)C(=O)N(C34CC5CC(CC(C5)C3)C4)C2=O)CC1
InChIInChI=1S/C21H29N3O5/c1-29-19(27)16-2-4-22(5-3-16)12-23-17(25)18(26)24(20(23)28)21-9-13-6-14(10-21)8-15(7-13)11-21/h13-16H,2-12H2,1H3/p+1
InChIKeyZRIMEHUMYGOCLJ-UHFFFAOYSA-O
MW404.49 g/mol
LogP0.17
Rot. Bonds4

About methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate

methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 9243722) has the molecular formula C21H30N3O5+ and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID9243722
Molecular FormulaC21H30N3O5+
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Namemethyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CN2C(=O)C(=O)N(C34CC5CC(CC(C5)C3)C4)C2=O)CC1
InChIInChI=1S/C21H29N3O5/c1-29-19(27)16-2-4-22(5-3-16)12-23-17(25)18(26)24(20(23)28)21-9-13-6-14(10-21)8-15(7-13)11-21/h13-16H,2-12H2,1H3/p+1
InChIKeyZRIMEHUMYGOCLJ-UHFFFAOYSA-O
XLogP0.17
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.17
H-Bond Donors ≤ 51
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 methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate (CID 9243722) is methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CN2C(=O)C(=O)N(C34CC5CC(CC(C5)C3)C4)C2=O)CC1.
What is the InChIKey of methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is ZRIMEHUMYGOCLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O5/c1-29-19(27)16-2-4-22(5-3-16)12-23-17(25)18(26)24(20(23)28)21-9-13-6-14(10-21)8-15(7-13)11-21/h13-16H,2-12H2,1H3/p+1.
What are the key properties of methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate?
methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 9243722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).