(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H14F3NO2 — CID 51893138

IUPAC(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)11-8-17(7-10(11)12(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)/t10-,11-/m1/s1
InChIKeyDHLFXWLJSRPJNR-GHMZBOCLSA-N
MW273.25 g/mol
LogP2.38
Rot. Bonds3

About (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 51893138) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID51893138
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)11-8-17(7-10(11)12(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)/t10-,11-/m1/s1
InChIKeyDHLFXWLJSRPJNR-GHMZBOCLSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 51893138) is (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DHLFXWLJSRPJNR-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)11-8-17(7-10(11)12(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 51893138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).