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

C11H18N2O3 — CID 82128206

IUPAC1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCC1=C(C(=O)O)CC(=O)N1CCCN(C)C
InChIInChI=1S/C11H18N2O3/c1-8-9(11(15)16)7-10(14)13(8)6-4-5-12(2)3/h4-7H2,1-3H3,(H,15,16)
InChIKeyCHOCLPFWDIMXON-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.53
Rot. Bonds5

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

1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid (PubChem CID 82128206) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid
PubChem CID82128206
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCC1=C(C(=O)O)CC(=O)N1CCCN(C)C
InChIInChI=1S/C11H18N2O3/c1-8-9(11(15)16)7-10(14)13(8)6-4-5-12(2)3/h4-7H2,1-3H3,(H,15,16)
InChIKeyCHOCLPFWDIMXON-UHFFFAOYSA-N
XLogP0.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid (CID 82128206) is 1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid is CC1=C(C(=O)O)CC(=O)N1CCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid?
The InChIKey is CHOCLPFWDIMXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8-9(11(15)16)7-10(14)13(8)6-4-5-12(2)3/h4-7H2,1-3H3,(H,15,16).
What are the key properties of 1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid?
1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 82128206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).