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

C13H21NO4 — CID 91131146

IUPACtert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
SMILESCc1c(C)c(O)n(CCC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C13H21NO4/c1-8-9(2)12(17)14(11(8)16)7-6-10(15)18-13(3,4)5/h16-17H,6-7H2,1-5H3
InChIKeySPPZUWCSSLNZRC-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.25
Rot. Bonds3

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

tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate (PubChem CID 91131146) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
PubChem CID91131146
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
SMILESCc1c(C)c(O)n(CCC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C13H21NO4/c1-8-9(2)12(17)14(11(8)16)7-6-10(15)18-13(3,4)5/h16-17H,6-7H2,1-5H3
InChIKeySPPZUWCSSLNZRC-UHFFFAOYSA-N
XLogP2.25
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) acetate
CID 53764964
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
Methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90775462
[(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate
CID 91058886
Tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 91096091
(1-Ethylcyclopentyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 91122919
3-(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl)propanoic acid
CID 91240616
1-Ethyl-3,4-dimethylpyrrole-2,5-diol
CID 91502885
4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123467015
3,4-Dimethyl-1-propylpyrrole-2,5-diol
CID 123648728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate (CID 91131146) is tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate is Cc1c(C)c(O)n(CCC(=O)OC(C)(C)C)c1O.
What is the InChIKey of tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
The InChIKey is SPPZUWCSSLNZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-9(2)12(17)14(11(8)16)7-6-10(15)18-13(3,4)5/h16-17H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate has a molecular weight of 255.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate is sourced from PubChem (CID 91131146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).