1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid

C8H9NO5 — CID 83819085

IUPAC1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCOC(=O)CN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C8H9NO5/c1-14-7(11)4-9-3-5(8(12)13)2-6(9)10/h3H,2,4H2,1H3,(H,12,13)
InChIKeySWGPVPLSVUGHNI-UHFFFAOYSA-N
MW199.16 g/mol
LogP-0.64
Rot. Bonds3

About 1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid

1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid (PubChem CID 83819085) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
PubChem CID83819085
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCOC(=O)CN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C8H9NO5/c1-14-7(11)4-9-3-5(8(12)13)2-6(9)10/h3H,2,4H2,1H3,(H,12,13)
InChIKeySWGPVPLSVUGHNI-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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Related Compounds

4-[2-Hydroxyethyl(methyl)amino]-2-methylidene-4-oxobutanoic acid
CID 87791497
1-ethyl-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83815433
2-oxo-1-(2-oxoethyl)-3H-pyrrole-4-carboxylic acid
CID 83816091
2-oxo-1-propan-2-yl-3H-pyrrole-4-carboxylic acid
CID 83816098
1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83816244
1-(2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83817198
1-(carboxymethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83817410
methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate
CID 83817415
1-(2-carboxyethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83819084
2-(4-methoxycarbonyl-2-oxo-3H-pyrrol-1-yl)acetic acid
CID 83819086
1-(2-hydroxy-2-methylpropyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83819094
1-(2-carboxypropyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 83821242

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid (CID 83819085) is 1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid is COC(=O)CN1C=C(C(=O)O)CC1=O.
What is the InChIKey of 1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The InChIKey is SWGPVPLSVUGHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-14-7(11)4-9-3-5(8(12)13)2-6(9)10/h3H,2,4H2,1H3,(H,12,13).
What are the key properties of 1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic 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 1-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 83819085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).