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

C20H28N3O6+ — CID 9238458

IUPACmethyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[NH+]1CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C20H27N3O6/c1-29-18(27)15-5-14(24)9-21(15)10-22-16(25)17(26)23(19(22)28)20-6-11-2-12(7-20)4-13(3-11)8-20/h11-15,24H,2-10H2,1H3/p+1/t11?,12?,13?,14-,15+,20?/m1/s1
InChIKeyNKLHWDDJALZWMP-IZBNREROSA-O
MW406.46 g/mol
LogP-1.11
Rot. Bonds4

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

methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate (PubChem CID 9238458) has the molecular formula C20H28N3O6+ and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
PubChem CID9238458
Molecular FormulaC20H28N3O6+
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Namemethyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[NH+]1CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C20H27N3O6/c1-29-18(27)15-5-14(24)9-21(15)10-22-16(25)17(26)23(19(22)28)20-6-11-2-12(7-20)4-13(3-11)8-20/h11-15,24H,2-10H2,1H3/p+1/t11?,12?,13?,14-,15+,20?/m1/s1
InChIKeyNKLHWDDJALZWMP-IZBNREROSA-O
XLogP-1.11
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate (CID 9238458) is methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)C[NH+]1CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
The InChIKey is NKLHWDDJALZWMP-IZBNREROSA-O. The full InChI is InChI=1S/C20H27N3O6/c1-29-18(27)15-5-14(24)9-21(15)10-22-16(25)17(26)23(19(22)28)20-6-11-2-12(7-20)4-13(3-11)8-20/h11-15,24H,2-10H2,1H3/p+1/t11?,12?,13?,14-,15+,20?/m1/s1.
What are the key properties of methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate?
methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate has a molecular weight of 406.46 g/mol, XLogP of -1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 9238458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).