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

C10H13NO6 — CID 90756330

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate
SMILESCC(=O)OC(C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H13NO6/c1-6(16-7(2)12)5-10(15)17-11-8(13)3-4-9(11)14/h3-4,6,13-14H,5H2,1-2H3
InChIKeySMAAVLGWNXNOTE-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.20
Rot. Bonds4

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

(2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate (PubChem CID 90756330) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate
PubChem CID90756330
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate
SMILESCC(=O)OC(C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H13NO6/c1-6(16-7(2)12)5-10(15)17-11-8(13)3-4-9(11)14/h3-4,6,13-14H,5H2,1-2H3
InChIKeySMAAVLGWNXNOTE-UHFFFAOYSA-N
XLogP0.20
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate (CID 90756330) is (2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate is CC(=O)OC(C)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate?
The InChIKey is SMAAVLGWNXNOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6/c1-6(16-7(2)12)5-10(15)17-11-8(13)3-4-9(11)14/h3-4,6,13-14H,5H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate?
(2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate has a molecular weight of 243.21 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-acetyloxybutanoate is sourced from PubChem (CID 90756330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).