(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate

C16H20N2O7+2 — CID 22395215

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate
SMILESC[N+]1(C2CCC(C(=O)O[N+]3(O)C(=O)CCC3=O)CC2)C(=O)C=CC1=O
InChIInChI=1S/C16H20N2O7/c1-17(12(19)6-7-13(17)20)11-4-2-10(3-5-11)16(23)25-18(24)14(21)8-9-15(18)22/h6-7,10-11,24H,2-5,8-9H2,1H3/q+2
InChIKeyXEAICDYCOPBOKO-UHFFFAOYSA-N
MW352.34 g/mol
LogP0.13
Rot. Bonds3

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate (PubChem CID 22395215) has the molecular formula C16H20N2O7+2 and a molecular weight of 352.34 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate
PubChem CID22395215
Molecular FormulaC16H20N2O7+2
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate
SMILESC[N+]1(C2CCC(C(=O)O[N+]3(O)C(=O)CCC3=O)CC2)C(=O)C=CC1=O
InChIInChI=1S/C16H20N2O7/c1-17(12(19)6-7-13(17)20)11-4-2-10(3-5-11)16(23)25-18(24)14(21)8-9-15(18)22/h6-7,10-11,24H,2-5,8-9H2,1H3/q+2
InChIKeyXEAICDYCOPBOKO-UHFFFAOYSA-N
XLogP0.13
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Succinimidyl 4-(N-maleimidomethyl)cyclohexanecarboxylate
CID 125175
4-(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylic acid
CID 18512668
(2,5-Dioxopyrrolidin-1-yl) 5-(2,5-dioxopyrrol-1-yl)heptanoate
CID 22159166
(3-Methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)cyclohexyl]butanoate
CID 59082720
(2,5-Dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)cyclohexanecarboxylate
CID 59459672
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 87440212
1-[4-(2,5-Dioxopyrrol-1-yl)cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 87501586
(3-Hydroxy-2,5-dioxopyrrolidin-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate
CID 88022981
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylate
CID 88039455
(3-Methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 88533865
(2,5-Dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylate
CID 88690827
(2,5-Dioxopyrrolidin-1-yl) 3-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 88861064

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate (CID 22395215) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate is C[N+]1(C2CCC(C(=O)O[N+]3(O)C(=O)CCC3=O)CC2)C(=O)C=CC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate?
The InChIKey is XEAICDYCOPBOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-17(12(19)6-7-13(17)20)11-4-2-10(3-5-11)16(23)25-18(24)14(21)8-9-15(18)22/h6-7,10-11,24H,2-5,8-9H2,1H3/q+2.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(1-methyl-2,5-dioxopyrrol-1-ium-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 22395215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).