methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate

C8H11NO4 — CID 163861165

IUPACmethyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C=CC1O
InChIInChI=1S/C8H11NO4/c1-13-8(12)4-5-9-6(10)2-3-7(9)11/h2-3,6,10H,4-5H2,1H3
InChIKeyPCQKCTXXDLWPIZ-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.73
Rot. Bonds3

About methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate

methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate (PubChem CID 163861165) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate
PubChem CID163861165
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namemethyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C=CC1O
InChIInChI=1S/C8H11NO4/c1-13-8(12)4-5-9-6(10)2-3-7(9)11/h2-3,6,10H,4-5H2,1H3
InChIKeyPCQKCTXXDLWPIZ-UHFFFAOYSA-N
XLogP-0.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate?
The IUPAC name of methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate (CID 163861165) is methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate?
The canonical SMILES for methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate is COC(=O)CCN1C(=O)C=CC1O.
What is the InChIKey of methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate?
The InChIKey is PCQKCTXXDLWPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-13-8(12)4-5-9-6(10)2-3-7(9)11/h2-3,6,10H,4-5H2,1H3.
What are the key properties of methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate?
methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate has a molecular weight of 185.18 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate is sourced from PubChem (CID 163861165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).