(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C12H12F3NO2 — CID 2762153

IUPAC(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)8-3-1-2-7(4-8)9-5-16-6-10(9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10+/m0/s1
InChIKeyUMJACUAPLJFIAQ-VHSXEESVSA-N
MW259.23 g/mol
LogP2.09
Rot. Bonds2

About (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 2762153) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID2762153
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)8-3-1-2-7(4-8)9-5-16-6-10(9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10+/m0/s1
InChIKeyUMJACUAPLJFIAQ-VHSXEESVSA-N
XLogP2.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 2762153) is (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CNC[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UMJACUAPLJFIAQ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)8-3-1-2-7(4-8)9-5-16-6-10(9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 259.23 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2762153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).