2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid

C8H9NO5 — CID 83819086

IUPAC2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid
SMILESCOC(=O)C1=CN(CC(=O)O)C(=O)C1
InChIInChI=1S/C8H9NO5/c1-14-8(13)5-2-6(10)9(3-5)4-7(11)12/h3H,2,4H2,1H3,(H,11,12)
InChIKeyANIGRQSMGLTJSS-UHFFFAOYSA-N
MW199.16 g/mol
LogP-0.64
Rot. Bonds3

About 2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid

2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid (PubChem CID 83819086) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid
PubChem CID83819086
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid
SMILESCOC(=O)C1=CN(CC(=O)O)C(=O)C1
InChIInChI=1S/C8H9NO5/c1-14-8(13)5-2-6(10)9(3-5)4-7(11)12/h3H,2,4H2,1H3,(H,11,12)
InChIKeyANIGRQSMGLTJSS-UHFFFAOYSA-N
XLogP-0.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid?
The IUPAC name of 2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid (CID 83819086) is 2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid is COC(=O)C1=CN(CC(=O)O)C(=O)C1.
What is the InChIKey of 2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid?
The InChIKey is ANIGRQSMGLTJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-14-8(13)5-2-6(10)9(3-5)4-7(11)12/h3H,2,4H2,1H3,(H,11,12).
What are the key properties of 2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid?
2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid has a molecular weight of 199.16 g/mol, XLogP of -0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid is sourced from PubChem (CID 83819086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).