1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

C11H16N2O5 — CID 54691773

IUPAC1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCN(C)C(=O)CCCN1CC(C(=O)O)=C(O)C1=O
InChIInChI=1S/C11H16N2O5/c1-12(2)8(14)4-3-5-13-6-7(11(17)18)9(15)10(13)16/h15H,3-6H2,1-2H3,(H,17,18)
InChIKeyHQRPEYOBDPDTAO-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.41
Rot. Bonds5

About 1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 54691773) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID54691773
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCN(C)C(=O)CCCN1CC(C(=O)O)=C(O)C1=O
InChIInChI=1S/C11H16N2O5/c1-12(2)8(14)4-3-5-13-6-7(11(17)18)9(15)10(13)16/h15H,3-6H2,1-2H3,(H,17,18)
InChIKeyHQRPEYOBDPDTAO-UHFFFAOYSA-N
XLogP-0.41
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (CID 54691773) is 1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is CN(C)C(=O)CCCN1CC(C(=O)O)=C(O)C1=O.
What is the InChIKey of 1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is HQRPEYOBDPDTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-12(2)8(14)4-3-5-13-6-7(11(17)18)9(15)10(13)16/h15H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-4-oxobutyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).