(2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate

C9H13NO4 — CID 91597943

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H13NO4/c1-6(2)5-9(13)14-10-7(11)3-4-8(10)12/h3-4,6,11-12H,5H2,1-2H3
InChIKeyOWEFJQGJQZDEID-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.90
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate

(2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate (PubChem CID 91597943) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate
PubChem CID91597943
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H13NO4/c1-6(2)5-9(13)14-10-7(11)3-4-8(10)12/h3-4,6,11-12H,5H2,1-2H3
InChIKeyOWEFJQGJQZDEID-UHFFFAOYSA-N
XLogP0.90
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) 1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxylate
CID 53669639
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate (CID 91597943) is (2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate is CC(C)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate?
The InChIKey is OWEFJQGJQZDEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(2)5-9(13)14-10-7(11)3-4-8(10)12/h3-4,6,11-12H,5H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate?
(2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate has a molecular weight of 199.21 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-methylbutanoate is sourced from PubChem (CID 91597943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).