3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid

C11H18F3NO2 — CID 80996752

IUPAC3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid
SMILESCC(C)C1CCCN1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-7(2)9-4-3-5-15(9)6-8(10(16)17)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyGQGGYCMMXIMCIL-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.37
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid (PubChem CID 80996752) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid
PubChem CID80996752
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid
SMILESCC(C)C1CCCN1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-7(2)9-4-3-5-15(9)6-8(10(16)17)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyGQGGYCMMXIMCIL-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid (CID 80996752) is 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid is CC(C)C1CCCN1CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid?
The InChIKey is GQGGYCMMXIMCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-7(2)9-4-3-5-15(9)6-8(10(16)17)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 80996752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).