3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C12H13F3N2O2 — CID 107325295

IUPAC3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)8-3-1-2-4-9(8)17-6-5-11(16,7-17)10(18)19/h1-4H,5-7,16H2,(H,18,19)
InChIKeyMQRXIQZDTZIQJV-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.70
Rot. Bonds2

About 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 107325295) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID107325295
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)8-3-1-2-4-9(8)17-6-5-11(16,7-17)10(18)19/h1-4H,5-7,16H2,(H,18,19)
InChIKeyMQRXIQZDTZIQJV-UHFFFAOYSA-N
XLogP1.70
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 107325295) is 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MQRXIQZDTZIQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)8-3-1-2-4-9(8)17-6-5-11(16,7-17)10(18)19/h1-4H,5-7,16H2,(H,18,19).
What are the key properties of 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 274.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).