(3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H19F3N2O4 — CID 120951332

IUPAC(3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCN2C(=O)CCc3ccccc32)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)13-10-22(9-12(13)17(26)27)15(24)7-8-23-14-4-2-1-3-11(14)5-6-16(23)25/h1-4,12-13H,5-10H2,(H,26,27)/t12-,13-/m1/s1
InChIKeyXNNICRFNXBNPQW-CHWSQXEVSA-N
MW384.35 g/mol
LogP2.08
Rot. Bonds4

About (3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951332) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951332
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name(3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCN2C(=O)CCc3ccccc32)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)13-10-22(9-12(13)17(26)27)15(24)7-8-23-14-4-2-1-3-11(14)5-6-16(23)25/h1-4,12-13H,5-10H2,(H,26,27)/t12-,13-/m1/s1
InChIKeyXNNICRFNXBNPQW-CHWSQXEVSA-N
XLogP2.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-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

(3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950700
(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951279
1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166747
1-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-3,4-dihydroquinolin-2-one
CID 111435932
(3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950964
1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356737
5-methyl-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 122118273
1-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydroquinolin-2-one
CID 119644540
methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061
cis-(1R,3S)-3-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678518
(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950667
(3S,4S)-1-(3-cyclohexylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950638

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951332) is (3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCN2C(=O)CCc3ccccc32)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XNNICRFNXBNPQW-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c19-18(20,21)13-10-22(9-12(13)17(26)27)15(24)7-8-23-14-4-2-1-3-11(14)5-6-16(23)25/h1-4,12-13H,5-10H2,(H,26,27)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 384.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).