4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid

C11H19F3N2O2 — CID 63275252

IUPAC4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid
SMILESCN1CCC(CN(C)C(CC(=O)O)C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-15-4-3-8(6-15)7-16(2)9(5-10(17)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyWXNRJXHLVCXHEA-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.28
Rot. Bonds5

About 4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid

4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid (PubChem CID 63275252) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid
PubChem CID63275252
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid
SMILESCN1CCC(CN(C)C(CC(=O)O)C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-15-4-3-8(6-15)7-16(2)9(5-10(17)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyWXNRJXHLVCXHEA-UHFFFAOYSA-N
XLogP1.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid (CID 63275252) is 4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid is CN1CCC(CN(C)C(CC(=O)O)C(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid?
The InChIKey is WXNRJXHLVCXHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-15-4-3-8(6-15)7-16(2)9(5-10(17)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid?
4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 63275252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).