1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C17H22F3NO4 — CID 172737773

IUPAC1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(CN1CCCC1C(=O)O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21NO2.C2HF3O2/c1-15(2,12-7-4-3-5-8-12)11-16-10-6-9-13(16)14(17)18;3-2(4,5)1(6)7/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,17,18);(H,6,7)
InChIKeyIRGAALPOKHZEDE-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.15
Rot. Bonds4

About 1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 172737773) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID172737773
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(CN1CCCC1C(=O)O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21NO2.C2HF3O2/c1-15(2,12-7-4-3-5-8-12)11-16-10-6-9-13(16)14(17)18;3-2(4,5)1(6)7/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,17,18);(H,6,7)
InChIKeyIRGAALPOKHZEDE-UHFFFAOYSA-N
XLogP3.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 172737773) is 1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(CN1CCCC1C(=O)O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IRGAALPOKHZEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C2HF3O2/c1-15(2,12-7-4-3-5-8-12)11-16-10-6-9-13(16)14(17)18;3-2(4,5)1(6)7/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,17,18);(H,6,7).
What are the key properties of 1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 361.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172737773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).