(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate

C13H16N2O6 — CID 90752185

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate
SMILESCC(CCn1c(O)ccc1O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H16N2O6/c1-8(6-7-14-9(16)2-3-10(14)17)13(20)21-15-11(18)4-5-12(15)19/h2-5,8,16-19H,6-7H2,1H3
InChIKeyXNAWEJSJIJEDGW-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.79
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate

(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate (PubChem CID 90752185) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate
PubChem CID90752185
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate
SMILESCC(CCn1c(O)ccc1O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H16N2O6/c1-8(6-7-14-9(16)2-3-10(14)17)13(20)21-15-11(18)4-5-12(15)19/h2-5,8,16-19H,6-7H2,1H3
InChIKeyXNAWEJSJIJEDGW-UHFFFAOYSA-N
XLogP0.79
TPSA117.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
Bis(2,5-dihydroxypyrrol-1-yl) pentanedioate
CID 54387525
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 54497013
2-[[1-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 54509190
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
Bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate
CID 91218574

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate (CID 90752185) is (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate is CC(CCn1c(O)ccc1O)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate?
The InChIKey is XNAWEJSJIJEDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8(6-7-14-9(16)2-3-10(14)17)13(20)21-15-11(18)4-5-12(15)19/h2-5,8,16-19H,6-7H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate has a molecular weight of 296.28 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate is sourced from PubChem (CID 90752185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).