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

C12H21NO3 — CID 103498736

IUPAC4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC1CN(C(=O)C(C)C(C)C(=O)O)CC1C
InChIInChI=1S/C12H21NO3/c1-7-5-13(6-8(7)2)11(14)9(3)10(4)12(15)16/h7-10H,5-6H2,1-4H3,(H,15,16)
InChIKeyMLUMTFISVICRTH-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.46
Rot. Bonds3

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

4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498736) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498736
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC1CN(C(=O)C(C)C(C)C(=O)O)CC1C
InChIInChI=1S/C12H21NO3/c1-7-5-13(6-8(7)2)11(14)9(3)10(4)12(15)16/h7-10H,5-6H2,1-4H3,(H,15,16)
InChIKeyMLUMTFISVICRTH-UHFFFAOYSA-N
XLogP1.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid (CID 103498736) is 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid is CC1CN(C(=O)C(C)C(C)C(=O)O)CC1C.
What is the InChIKey of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is MLUMTFISVICRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7-5-13(6-8(7)2)11(14)9(3)10(4)12(15)16/h7-10H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid?
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).