1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

C9H13N3O5 — CID 54691755

IUPAC1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCN(CCN1CC(C(=O)O)=C(O)C1=O)C(N)=O
InChIInChI=1S/C9H13N3O5/c1-11(9(10)17)2-3-12-4-5(8(15)16)6(13)7(12)14/h13H,2-4H2,1H3,(H2,10,17)(H,15,16)
InChIKeyMITSEOSMUZQIKJ-UHFFFAOYSA-N
MW243.22 g/mol
LogP-1.26
Rot. Bonds4

About 1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 54691755) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID54691755
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCN(CCN1CC(C(=O)O)=C(O)C1=O)C(N)=O
InChIInChI=1S/C9H13N3O5/c1-11(9(10)17)2-3-12-4-5(8(15)16)6(13)7(12)14/h13H,2-4H2,1H3,(H2,10,17)(H,15,16)
InChIKeyMITSEOSMUZQIKJ-UHFFFAOYSA-N
XLogP-1.26
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (CID 54691755) is 1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is CN(CCN1CC(C(=O)O)=C(O)C1=O)C(N)=O.
What is the InChIKey of 1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is MITSEOSMUZQIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-11(9(10)17)2-3-12-4-5(8(15)16)6(13)7(12)14/h13H,2-4H2,1H3,(H2,10,17)(H,15,16).
What are the key properties of 1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of -1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[carbamoyl(methyl)amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).