3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid

C11H22N2O2 — CID 81467656

IUPAC3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C1CC(C)N(C)C1)C(=O)O
InChIInChI=1S/C11H22N2O2/c1-8(11(14)15)6-13(4)10-5-9(2)12(3)7-10/h8-10H,5-7H2,1-4H3,(H,14,15)
InChIKeyGQTRVNPUZLGZOK-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.73
Rot. Bonds4

About 3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid

3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 81467656) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid
PubChem CID81467656
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C1CC(C)N(C)C1)C(=O)O
InChIInChI=1S/C11H22N2O2/c1-8(11(14)15)6-13(4)10-5-9(2)12(3)7-10/h8-10H,5-7H2,1-4H3,(H,14,15)
InChIKeyGQTRVNPUZLGZOK-UHFFFAOYSA-N
XLogP0.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid (CID 81467656) is 3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid is CC(CN(C)C1CC(C)N(C)C1)C(=O)O.
What is the InChIKey of 3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is GQTRVNPUZLGZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-8(11(14)15)6-13(4)10-5-9(2)12(3)7-10/h8-10H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid?
3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 214.31 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dimethylpyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 81467656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).