(2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C17H20N2O6 — CID 54450980

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC1=CC(=O)N(CC2CCC(C(=O)On3c(O)ccc3O)CC2)C1=O
InChIInChI=1S/C17H20N2O6/c1-10-8-15(22)18(16(10)23)9-11-2-4-12(5-3-11)17(24)25-19-13(20)6-7-14(19)21/h6-8,11-12,20-21H,2-5,9H2,1H3
InChIKeyWUYKYPGQJDIYGN-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.98
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 54450980) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID54450980
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC1=CC(=O)N(CC2CCC(C(=O)On3c(O)ccc3O)CC2)C1=O
InChIInChI=1S/C17H20N2O6/c1-10-8-15(22)18(16(10)23)9-11-2-4-12(5-3-11)17(24)25-19-13(20)6-7-14(19)21/h6-8,11-12,20-21H,2-5,9H2,1H3
InChIKeyWUYKYPGQJDIYGN-UHFFFAOYSA-N
XLogP0.98
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
CID 91053181
(2,5-Dihydroxypyrrol-1-yl) 6-(2-methylprop-2-enoylamino)hexanoate
CID 53745223
(2,5-Dihydroxypyrrol-1-yl) 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53806879
1-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53810001
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboperoxoate
CID 53858941
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)hexanoate
CID 53866411
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylate
CID 53868014
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53920565
4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53921834

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 54450980) is (2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CC1=CC(=O)N(CC2CCC(C(=O)On3c(O)ccc3O)CC2)C1=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is WUYKYPGQJDIYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-10-8-15(22)18(16(10)23)9-11-2-4-12(5-3-11)17(24)25-19-13(20)6-7-14(19)21/h6-8,11-12,20-21H,2-5,9H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54450980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).