methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate

C8H11NO4 — CID 90878039

IUPACmethyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate
SMILESCOC(=O)CCn1c(O)ccc1O
InChIInChI=1S/C8H11NO4/c1-13-8(12)4-5-9-6(10)2-3-7(9)11/h2-3,10-11H,4-5H2,1H3
InChIKeyWFMWFJGPMICTGU-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.46
Rot. Bonds3

About methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate

methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate (PubChem CID 90878039) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate
PubChem CID90878039
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namemethyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate
SMILESCOC(=O)CCn1c(O)ccc1O
InChIInChI=1S/C8H11NO4/c1-13-8(12)4-5-9-6(10)2-3-7(9)11/h2-3,10-11H,4-5H2,1H3
InChIKeyWFMWFJGPMICTGU-UHFFFAOYSA-N
XLogP0.46
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate?
The IUPAC name of methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate (CID 90878039) is methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate?
The canonical SMILES for methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate is COC(=O)CCn1c(O)ccc1O.
What is the InChIKey of methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate?
The InChIKey is WFMWFJGPMICTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-13-8(12)4-5-9-6(10)2-3-7(9)11/h2-3,10-11H,4-5H2,1H3.
What are the key properties of methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate?
methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate has a molecular weight of 185.18 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate is sourced from PubChem (CID 90878039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).