3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid

C10H17F3N2O2 — CID 106020293

IUPAC3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid
SMILESCN1CCCC1CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-15-4-2-3-7(15)5-14-6-8(9(16)17)10(11,12)13/h7-8,14H,2-6H2,1H3,(H,16,17)
InChIKeyGDQRUDDWLAQXCZ-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.93
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid (PubChem CID 106020293) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid
PubChem CID106020293
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid
SMILESCN1CCCC1CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-15-4-2-3-7(15)5-14-6-8(9(16)17)10(11,12)13/h7-8,14H,2-6H2,1H3,(H,16,17)
InChIKeyGDQRUDDWLAQXCZ-UHFFFAOYSA-N
XLogP0.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid (CID 106020293) is 3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid is CN1CCCC1CNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid?
The InChIKey is GDQRUDDWLAQXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-15-4-2-3-7(15)5-14-6-8(9(16)17)10(11,12)13/h7-8,14H,2-6H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid has a molecular weight of 254.25 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]propanoic acid is sourced from PubChem (CID 106020293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).