1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H13ClF3NO2 — CID 63710729

IUPAC1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C13H13ClF3NO2/c14-10-3-1-2-9(6-10)7-18-5-4-12(8-18,11(19)20)13(15,16)17/h1-3,6H,4-5,7-8H2,(H,19,20)
InChIKeyQKMYGPNEDBDAOH-UHFFFAOYSA-N
MW307.70 g/mol
LogP3.18
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710729) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710729
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C13H13ClF3NO2/c14-10-3-1-2-9(6-10)7-18-5-4-12(8-18,11(19)20)13(15,16)17/h1-3,6H,4-5,7-8H2,(H,19,20)
InChIKeyQKMYGPNEDBDAOH-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)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-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710729) is 1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QKMYGPNEDBDAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c14-10-3-1-2-9(6-10)7-18-5-4-12(8-18,11(19)20)13(15,16)17/h1-3,6H,4-5,7-8H2,(H,19,20).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.70 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).