(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H13F3N2O2 — CID 122064088

IUPAC(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccc3ccccc3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)11-8-20(7-10(11)14(21)22)13-6-5-9-3-1-2-4-12(9)19-13/h1-6,10-11H,7-8H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyJUOITVGIZFERCS-GHMZBOCLSA-N
MW310.28 g/mol
LogP2.93
Rot. Bonds2

About (3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064088) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is (3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064088
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccc3ccccc3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)11-8-20(7-10(11)14(21)22)13-6-5-9-3-1-2-4-12(9)19-13/h1-6,10-11H,7-8H2,(H,21,22)/t10-,11-/m1/s1
InChIKeyJUOITVGIZFERCS-GHMZBOCLSA-N
XLogP2.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064088) is (3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ccc3ccccc3n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JUOITVGIZFERCS-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-15(17,18)11-8-20(7-10(11)14(21)22)13-6-5-9-3-1-2-4-12(9)19-13/h1-6,10-11H,7-8H2,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).