3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid

C11H19F3N2O2 — CID 81469557

IUPAC3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
SMILESCC1CN(C(CC(=O)O)C(F)(F)F)CC1N(C)C
InChIInChI=1S/C11H19F3N2O2/c1-7-5-16(6-8(7)15(2)3)9(4-10(17)18)11(12,13)14/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyGBLMFOOLNZEVAE-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.27
Rot. Bonds4

About 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid

3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid (PubChem CID 81469557) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
PubChem CID81469557
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid
SMILESCC1CN(C(CC(=O)O)C(F)(F)F)CC1N(C)C
InChIInChI=1S/C11H19F3N2O2/c1-7-5-16(6-8(7)15(2)3)9(4-10(17)18)11(12,13)14/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyGBLMFOOLNZEVAE-UHFFFAOYSA-N
XLogP1.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid (CID 81469557) is 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid is CC1CN(C(CC(=O)O)C(F)(F)F)CC1N(C)C.
What is the InChIKey of 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid?
The InChIKey is GBLMFOOLNZEVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-7-5-16(6-8(7)15(2)3)9(4-10(17)18)11(12,13)14/h7-9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid?
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.27, 4 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]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 81469557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).