dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate

C10H13NO6 — CID 90938477

IUPACdimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)n1c(O)ccc1O
InChIInChI=1S/C10H13NO6/c1-16-9(14)5-6(10(15)17-2)11-7(12)3-4-8(11)13/h3-4,6,12-13H,5H2,1-2H3
InChIKeyHUPFQOBFVOJNJR-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.18
Rot. Bonds4

About dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate

dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate (PubChem CID 90938477) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate
PubChem CID90938477
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Namedimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)n1c(O)ccc1O
InChIInChI=1S/C10H13NO6/c1-16-9(14)5-6(10(15)17-2)11-7(12)3-4-8(11)13/h3-4,6,12-13H,5H2,1-2H3
InChIKeyHUPFQOBFVOJNJR-UHFFFAOYSA-N
XLogP0.18
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 53924939
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 54193058
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 57105134
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
CID 57291270
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid
CID 91306695
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53638151
2-Acetyloxy-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
CID 53657203

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate?
The IUPAC name of dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate (CID 90938477) is dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate?
The canonical SMILES for dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate is COC(=O)CC(C(=O)OC)n1c(O)ccc1O.
What is the InChIKey of dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate?
The InChIKey is HUPFQOBFVOJNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6/c1-16-9(14)5-6(10(15)17-2)11-7(12)3-4-8(11)13/h3-4,6,12-13H,5H2,1-2H3.
What are the key properties of dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate?
dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate has a molecular weight of 243.21 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate is sourced from PubChem (CID 90938477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).