1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone

C11H15NO4 — CID 10867963

IUPAC1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc([C@@H]2OC[C@@H](O)[C@H]2O)[nH]c1C
InChIInChI=1S/C11H15NO4/c1-5-7(6(2)13)3-8(12-5)11-10(15)9(14)4-16-11/h3,9-12,14-15H,4H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyXJXCLSITKLWFIO-MXWKQRLJSA-N
MW225.24 g/mol
LogP0.32
Rot. Bonds2

About 1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone

1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone (PubChem CID 10867963) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone
PubChem CID10867963
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc([C@@H]2OC[C@@H](O)[C@H]2O)[nH]c1C
InChIInChI=1S/C11H15NO4/c1-5-7(6(2)13)3-8(12-5)11-10(15)9(14)4-16-11/h3,9-12,14-15H,4H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyXJXCLSITKLWFIO-MXWKQRLJSA-N
XLogP0.32
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone (CID 10867963) is 1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1cc([C@@H]2OC[C@@H](O)[C@H]2O)[nH]c1C.
What is the InChIKey of 1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is XJXCLSITKLWFIO-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H15NO4/c1-5-7(6(2)13)3-8(12-5)11-10(15)9(14)4-16-11/h3,9-12,14-15H,4H2,1-2H3/t9-,10-,11+/m1/s1.
What are the key properties of 1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone?
1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 225.24 g/mol, XLogP of 0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 10867963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).