[(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate

C11H17NO4 — CID 91058886

IUPAC[(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate
SMILESCC(=O)OC[C@H](C)n1c(O)c(C)c(C)c1O
InChIInChI=1S/C11H17NO4/c1-6(5-16-9(4)13)12-10(14)7(2)8(3)11(12)15/h6,14-15H,5H2,1-4H3/t6-/m0/s1
InChIKeyWVJZGTYLPJHMCX-LURJTMIESA-N
MW227.26 g/mol
LogP1.64
Rot. Bonds3

About [(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate

[(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate (PubChem CID 91058886) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is [(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate
PubChem CID91058886
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name[(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate
SMILESCC(=O)OC[C@H](C)n1c(O)c(C)c(C)c1O
InChIInChI=1S/C11H17NO4/c1-6(5-16-9(4)13)12-10(14)7(2)8(3)11(12)15/h6,14-15H,5H2,1-4H3/t6-/m0/s1
InChIKeyWVJZGTYLPJHMCX-LURJTMIESA-N
XLogP1.64
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-Dimethyl-1-(oxiran-2-ylmethyl)pyrrole-2,5-diol
CID 53977350
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
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
2-(2,5-Dihydroxy-3-methylpyrrol-1-yl)ethyl prop-2-enoate
CID 90898708
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
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 [(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate?
The IUPAC name of [(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate (CID 91058886) is [(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate.
What is the SMILES notation for [(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate?
The canonical SMILES for [(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate is CC(=O)OC[C@H](C)n1c(O)c(C)c(C)c1O.
What is the InChIKey of [(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate?
The InChIKey is WVJZGTYLPJHMCX-LURJTMIESA-N. The full InChI is InChI=1S/C11H17NO4/c1-6(5-16-9(4)13)12-10(14)7(2)8(3)11(12)15/h6,14-15H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of [(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate?
[(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate has a molecular weight of 227.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate is sourced from PubChem (CID 91058886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).