(5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate

C10H13NO4 — CID 101012162

IUPAC(5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate
SMILESCCC(=O)OC1C=CC(=O)N1C(=O)CC
InChIInChI=1S/C10H13NO4/c1-3-7(12)11-8(13)5-6-9(11)15-10(14)4-2/h5-6,9H,3-4H2,1-2H3
InChIKeyKQSGXMMSEMOLLK-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.60
Rot. Bonds3

About (5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate

(5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate (PubChem CID 101012162) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate.

Molecular Properties

Compound Name(5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate
PubChem CID101012162
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate
SMILESCCC(=O)OC1C=CC(=O)N1C(=O)CC
InChIInChI=1S/C10H13NO4/c1-3-7(12)11-8(13)5-6-9(11)15-10(14)4-2/h5-6,9H,3-4H2,1-2H3
InChIKeyKQSGXMMSEMOLLK-UHFFFAOYSA-N
XLogP0.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-1-acetyl-2-propan-2-yloxy-2H-pyrrol-5-one
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5-Acetoxy-1-acetyl-3-pyrrolin-2-one
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tert-butyl 2-methoxy-5-oxo-2H-pyrrole-1-carboxylate
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ethyl (E)-4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate
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Frequently Asked Questions

What is the IUPAC name of (5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate?
The IUPAC name of (5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate (CID 101012162) is (5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate.
What is the SMILES notation for (5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate?
The canonical SMILES for (5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate is CCC(=O)OC1C=CC(=O)N1C(=O)CC.
What is the InChIKey of (5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate?
The InChIKey is KQSGXMMSEMOLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-7(12)11-8(13)5-6-9(11)15-10(14)4-2/h5-6,9H,3-4H2,1-2H3.
What are the key properties of (5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate?
(5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate has a molecular weight of 211.22 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-1-propanoyl-2H-pyrrol-2-yl) propanoate is sourced from PubChem (CID 101012162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).