1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate

C17H22NO7S- — CID 176592176

IUPAC1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CN1C(=O)CC(S(=O)(=O)[O-])C1=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23NO7S/c19-14-4-13(26(22,23)24)16(21)18(14)8-15(20)25-9-17-5-10-1-11(6-17)3-12(2-10)7-17/h10-13H,1-9H2,(H,22,23,24)/p-1
InChIKeyVVEURBAZQOOAMT-UHFFFAOYSA-M
MW384.43 g/mol
LogP0.42
Rot. Bonds5

About 1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate

1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 176592176) has the molecular formula C17H22NO7S- and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Name1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID176592176
Molecular FormulaC17H22NO7S-
Molecular Weight384.43 g/mol
Exact Mass384.11
IUPAC Name1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CN1C(=O)CC(S(=O)(=O)[O-])C1=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23NO7S/c19-14-4-13(26(22,23)24)16(21)18(14)8-15(20)25-9-17-5-10-1-11(6-17)3-12(2-10)7-17/h10-13H,1-9H2,(H,22,23,24)/p-1
InChIKeyVVEURBAZQOOAMT-UHFFFAOYSA-M
XLogP0.42
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate
CID 163199615
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
CID 23591794
3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 87141637
1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate
CID 58106016
1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58592352
2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 87141747
1-adamantylmethyl 2-cyclohexyloxyacetate
CID 159978550
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid
CID 130402948
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of 1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate (CID 176592176) is 1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for 1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for 1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate is O=C(CN1C(=O)CC(S(=O)(=O)[O-])C1=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is VVEURBAZQOOAMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23NO7S/c19-14-4-13(26(22,23)24)16(21)18(14)8-15(20)25-9-17-5-10-1-11(6-17)3-12(2-10)7-17/h10-13H,1-9H2,(H,22,23,24)/p-1.
What are the key properties of 1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate?
1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 384.43 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 176592176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).