3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid

C12H22N2O3 — CID 82821317

IUPAC3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC1CN(C(=O)C(C)(C)C(=O)O)CC1N(C)C
InChIInChI=1S/C12H22N2O3/c1-8-6-14(7-9(8)13(4)5)10(15)12(2,3)11(16)17/h8-9H,6-7H2,1-5H3,(H,16,17)
InChIKeyALPVRTZLHPHUJH-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.51
Rot. Bonds3

About 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid

3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821317) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821317
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC1CN(C(=O)C(C)(C)C(=O)O)CC1N(C)C
InChIInChI=1S/C12H22N2O3/c1-8-6-14(7-9(8)13(4)5)10(15)12(2,3)11(16)17/h8-9H,6-7H2,1-5H3,(H,16,17)
InChIKeyALPVRTZLHPHUJH-UHFFFAOYSA-N
XLogP0.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid (CID 82821317) is 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid is CC1CN(C(=O)C(C)(C)C(=O)O)CC1N(C)C.
What is the InChIKey of 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is ALPVRTZLHPHUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8-6-14(7-9(8)13(4)5)10(15)12(2,3)11(16)17/h8-9H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).