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

C11H19NO3 — CID 103498005

IUPAC2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid
SMILESCC1CCN(C(=O)C(C)C(C)C(=O)O)C1
InChIInChI=1S/C11H19NO3/c1-7-4-5-12(6-7)10(13)8(2)9(3)11(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyDFDNHWWAXBQISN-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.21
Rot. Bonds3

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

2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid (PubChem CID 103498005) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid
PubChem CID103498005
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid
SMILESCC1CCN(C(=O)C(C)C(C)C(=O)O)C1
InChIInChI=1S/C11H19NO3/c1-7-4-5-12(6-7)10(13)8(2)9(3)11(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyDFDNHWWAXBQISN-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid
CID 114898189
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 103498736
3-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 170768798
(2R)-2-amino-3-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 79013338
2,3-dimethyl-4-morpholin-4-yl-4-oxobutanoic acid
CID 21025679
2,3-dimethyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butanoic acid
CID 103497901
4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 107214215
2-hydroxy-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 126991157
2,3-dimethyl-4-oxo-4-[4-(propanoylamino)piperidin-1-yl]butanoic acid
CID 103497770
(2R)-2-amino-1-(3,5-dimethylazepan-1-yl)propan-1-one
CID 130747616
methane;2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 143298111
3-hydroxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61226028

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid (CID 103498005) is 2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid is CC1CCN(C(=O)C(C)C(C)C(=O)O)C1.
What is the InChIKey of 2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
The InChIKey is DFDNHWWAXBQISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7-4-5-12(6-7)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-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid?
2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.21, 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-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 103498005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).