1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

C14H16F3NO3 — CID 175836967

IUPAC1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(N2CCC(C(=O)O)C2)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-21-11-4-2-9(3-5-11)12(14(15,16)17)18-7-6-10(8-18)13(19)20/h2-5,10,12H,6-8H2,1H3,(H,19,20)
InChIKeyJDUJYOKPCBIHER-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.71
Rot. Bonds4

About 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 175836967) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID175836967
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(N2CCC(C(=O)O)C2)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-21-11-4-2-9(3-5-11)12(14(15,16)17)18-7-6-10(8-18)13(19)20/h2-5,10,12H,6-8H2,1H3,(H,19,20)
InChIKeyJDUJYOKPCBIHER-UHFFFAOYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 175836967) is 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is COc1ccc(C(N2CCC(C(=O)O)C2)C(F)(F)F)cc1.
What is the InChIKey of 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JDUJYOKPCBIHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-21-11-4-2-9(3-5-11)12(14(15,16)17)18-7-6-10(8-18)13(19)20/h2-5,10,12H,6-8H2,1H3,(H,19,20).
What are the key properties of 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175836967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).