2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid

C11H19NO3 — CID 103497918

IUPAC2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1CCCC1C
InChIInChI=1S/C11H19NO3/c1-7-5-4-6-12(7)10(13)8(2)9(3)11(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyHSHUJSIFGXPCIZ-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.35
Rot. Bonds3

About 2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid

2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid (PubChem CID 103497918) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid
PubChem CID103497918
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1CCCC1C
InChIInChI=1S/C11H19NO3/c1-7-5-4-6-12(7)10(13)8(2)9(3)11(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyHSHUJSIFGXPCIZ-UHFFFAOYSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid (CID 103497918) is 2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N1CCCC1C.
What is the InChIKey of 2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
The InChIKey is HSHUJSIFGXPCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7-5-4-6-12(7)10(13)8(2)9(3)11(14)15/h7-9H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(2-methylpyrrolidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 103497918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).