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

C13H15ClF3NO2 — CID 119031644

IUPAC(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3NO2.ClH/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);1H/t10-,11-;/m1./s1
InChIKeyAQYAZKFEVHEOML-NDXYWBNTSA-N
MW309.71 g/mol
LogP2.80
Rot. Bonds3

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

(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119031644) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.71 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119031644
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.71 g/mol
Exact Mass309.07
IUPAC Name(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3NO2.ClH/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);1H/t10-,11-;/m1./s1
InChIKeyAQYAZKFEVHEOML-NDXYWBNTSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.80
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;hydrochloride?
The IUPAC name of (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 119031644) is (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is AQYAZKFEVHEOML-NDXYWBNTSA-N. The full InChI is InChI=1S/C13H14F3NO2.ClH/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);1H/t10-,11-;/m1./s1.
What are the key properties of (3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 309.71 g/mol, XLogP of 2.80, 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;hydrochloride is sourced from PubChem (CID 119031644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).