2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid

C9H16N2O3 — CID 81474906

IUPAC2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid
SMILESCC1CN(C(=O)C(=O)O)CC1N(C)C
InChIInChI=1S/C9H16N2O3/c1-6-4-11(8(12)9(13)14)5-7(6)10(2)3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyBLLQYLNPMSCELK-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.52
Rot. Bonds1

About 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid

2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid (PubChem CID 81474906) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid
PubChem CID81474906
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid
SMILESCC1CN(C(=O)C(=O)O)CC1N(C)C
InChIInChI=1S/C9H16N2O3/c1-6-4-11(8(12)9(13)14)5-7(6)10(2)3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyBLLQYLNPMSCELK-UHFFFAOYSA-N
XLogP-0.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid (CID 81474906) is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid is CC1CN(C(=O)C(=O)O)CC1N(C)C.
What is the InChIKey of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid?
The InChIKey is BLLQYLNPMSCELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-6-4-11(8(12)9(13)14)5-7(6)10(2)3/h6-7H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid?
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid has a molecular weight of 200.24 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 81474906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).