methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate

C9H13NO4 — CID 90775462

IUPACmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
SMILESCOC(=O)Cn1c(O)c(C)c(C)c1O
InChIInChI=1S/C9H13NO4/c1-5-6(2)9(13)10(8(5)12)4-7(11)14-3/h12-13H,4H2,1-3H3
InChIKeyMFVSQJUUEPPFLK-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.69
Rot. Bonds2

About methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate

methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate (PubChem CID 90775462) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
PubChem CID90775462
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
SMILESCOC(=O)Cn1c(O)c(C)c(C)c1O
InChIInChI=1S/C9H13NO4/c1-5-6(2)9(13)10(8(5)12)4-7(11)14-3/h12-13H,4H2,1-3H3
InChIKeyMFVSQJUUEPPFLK-UHFFFAOYSA-N
XLogP0.69
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 90855816
(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) acetate
CID 53764964
Tert-butyl 2-(2,5-dihydroxypyrrol-1-yl)acetate
CID 53877464
3,4-Dimethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol
CID 53977350
1-(Hydroxymethyl)-3,4-dimethylpyrrole-2,5-diol
CID 54194747
1,3,4-Trimethylpyrrole-2,5-diol
CID 54321733
3,4-Dimethyl-1-propan-2-ylpyrrole-2,5-diol
CID 90692852
1-(3,3-Dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol
CID 90750204
2-(2,5-Dihydroxy-3-methylpyrrol-1-yl)propanoic acid
CID 90766877
2-(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid
CID 90856729
Tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate
CID 90875209
[(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate
CID 91058886

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The IUPAC name of methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate (CID 90775462) is methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate.
What is the SMILES notation for methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The canonical SMILES for methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate is COC(=O)Cn1c(O)c(C)c(C)c1O.
What is the InChIKey of methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The InChIKey is MFVSQJUUEPPFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5-6(2)9(13)10(8(5)12)4-7(11)14-3/h12-13H,4H2,1-3H3.
What are the key properties of methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate has a molecular weight of 199.21 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate is sourced from PubChem (CID 90775462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).