(3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H17F3N2O2 — CID 122064096

IUPAC(3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc2c(C)cc(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)nc2c1
InChIInChI=1S/C17H17F3N2O2/c1-9-3-4-11-10(2)6-15(21-14(11)5-9)22-7-12(16(23)24)13(8-22)17(18,19)20/h3-6,12-13H,7-8H2,1-2H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyVXYHOAGGPCSTAQ-CHWSQXEVSA-N
MW338.33 g/mol
LogP3.55
Rot. Bonds2

About (3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064096) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is (3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064096
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name(3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc2c(C)cc(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)nc2c1
InChIInChI=1S/C17H17F3N2O2/c1-9-3-4-11-10(2)6-15(21-14(11)5-9)22-7-12(16(23)24)13(8-22)17(18,19)20/h3-6,12-13H,7-8H2,1-2H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyVXYHOAGGPCSTAQ-CHWSQXEVSA-N
XLogP3.55
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-Methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]pyrrolidine-2,5-dione
CID 3239397
CID 46891900
CID 46891900
CID 46891904
CID 46891904
CID 46926555
CID 46926555
4-Hydroxy-1-(4-methylquinolin-2-yl)piperidine-4-carboxylic acid
CID 56878185
1-Methyl-8-(4-methylquinolin-2-YL)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72918580
1-Methyl-2-oxo-8-quinolin-2-yl-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72934839
CID 46259330
CID 46259330
CID 46259331
CID 46259331
4-Methyl-2-(4-methylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)
CID 46259333
CID 46259334
CID 46259334
CID 46259336
CID 46259336

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064096) is (3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccc2c(C)cc(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)nc2c1.
What is the InChIKey of (3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VXYHOAGGPCSTAQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-9-3-4-11-10(2)6-15(21-14(11)5-9)22-7-12(16(23)24)13(8-22)17(18,19)20/h3-6,12-13H,7-8H2,1-2H3,(H,23,24)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 338.33 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4,7-dimethylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).