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

C12H19NO4 — CID 91096091

IUPACtert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
SMILESCc1c(C)c(O)n(CC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C12H19NO4/c1-7-8(2)11(16)13(10(7)15)6-9(14)17-12(3,4)5/h15-16H,6H2,1-5H3
InChIKeyBXTKZSPAMIKKEQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.86
Rot. Bonds2

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

tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate (PubChem CID 91096091) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
PubChem CID91096091
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
SMILESCc1c(C)c(O)n(CC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C12H19NO4/c1-7-8(2)11(16)13(10(7)15)6-9(14)17-12(3,4)5/h15-16H,6H2,1-5H3
InChIKeyBXTKZSPAMIKKEQ-UHFFFAOYSA-N
XLogP1.86
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 2-(2,5-dihydroxypyrrol-1-yl)acetate
CID 53877464
3,4-Dimethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol
CID 53977350
tert-butyl (2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoate
CID 90722323
1-(3,3-Dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol
CID 90750204
Methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90775462
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
(1-Ethylcyclopentyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 91122919
Tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 91131146
3-(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid
CID 91240616
1-(2-Hydroxyethyl)-3,4-dimethylpyrrole-2,5-diol
CID 91300917

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate (CID 91096091) is tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate is Cc1c(C)c(O)n(CC(=O)OC(C)(C)C)c1O.
What is the InChIKey of tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The InChIKey is BXTKZSPAMIKKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7-8(2)11(16)13(10(7)15)6-9(14)17-12(3,4)5/h15-16H,6H2,1-5H3.
What are the key properties of tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate has a molecular weight of 241.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate is sourced from PubChem (CID 91096091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).