(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C13H15ClF3NO2 — CID 46741252

IUPAC(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@]1(Cc2ccc(C(F)(F)F)cc2)CCCN1
InChIInChI=1S/C13H14F3NO2.ClH/c14-13(15,16)10-4-2-9(3-5-10)8-12(11(18)19)6-1-7-17-12;/h2-5,17H,1,6-8H2,(H,18,19);1H/t12-;/m0./s1
InChIKeyAKTXKRXWSYGYJW-YDALLXLXSA-N
MW309.71 g/mol
LogP2.88
Rot. Bonds3

About (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 46741252) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.71 g/mol. Its IUPAC name is (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID46741252
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.71 g/mol
Exact Mass309.07
IUPAC Name(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@]1(Cc2ccc(C(F)(F)F)cc2)CCCN1
InChIInChI=1S/C13H14F3NO2.ClH/c14-13(15,16)10-4-2-9(3-5-10)8-12(11(18)19)6-1-7-17-12;/h2-5,17H,1,6-8H2,(H,18,19);1H/t12-;/m0./s1
InChIKeyAKTXKRXWSYGYJW-YDALLXLXSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 46741252) is (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@]1(Cc2ccc(C(F)(F)F)cc2)CCCN1.
What is the InChIKey of (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is AKTXKRXWSYGYJW-YDALLXLXSA-N. The full InChI is InChI=1S/C13H14F3NO2.ClH/c14-13(15,16)10-4-2-9(3-5-10)8-12(11(18)19)6-1-7-17-12;/h2-5,17H,1,6-8H2,(H,18,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 309.71 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 46741252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).