2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid

C13H23NO3 — CID 54882574

IUPAC2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CCCC1C)C(=O)O
InChIInChI=1S/C13H23NO3/c1-4-13(5-2,12(16)17)9-11(15)14-8-6-7-10(14)3/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyDFAJQIZWODBECI-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.28
Rot. Bonds5

About 2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid

2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid (PubChem CID 54882574) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid
PubChem CID54882574
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CCCC1C)C(=O)O
InChIInChI=1S/C13H23NO3/c1-4-13(5-2,12(16)17)9-11(15)14-8-6-7-10(14)3/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyDFAJQIZWODBECI-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid (CID 54882574) is 2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid is CCC(CC)(CC(=O)N1CCCC1C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
The InChIKey is DFAJQIZWODBECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-13(5-2,12(16)17)9-11(15)14-8-6-7-10(14)3/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 54882574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).