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

C17H17F3N2O4 — CID 120950700

IUPAC(3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CN2C(=O)CCc3ccccc32)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H17F3N2O4/c18-17(19,20)12-8-21(7-11(12)16(25)26)15(24)9-22-13-4-2-1-3-10(13)5-6-14(22)23/h1-4,11-12H,5-9H2,(H,25,26)/t11-,12-/m1/s1
InChIKeyUXLBJHIVYKTIFL-VXGBXAGGSA-N
MW370.33 g/mol
LogP1.69
Rot. Bonds3

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

(3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950700) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950700
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Name(3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CN2C(=O)CCc3ccccc32)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H17F3N2O4/c18-17(19,20)12-8-21(7-11(12)16(25)26)15(24)9-22-13-4-2-1-3-10(13)5-6-14(22)23/h1-4,11-12H,5-9H2,(H,25,26)/t11-,12-/m1/s1
InChIKeyUXLBJHIVYKTIFL-VXGBXAGGSA-N
XLogP1.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950700) is (3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CN2C(=O)CCc3ccccc32)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UXLBJHIVYKTIFL-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c18-17(19,20)12-8-21(7-11(12)16(25)26)15(24)9-22-13-4-2-1-3-10(13)5-6-14(22)23/h1-4,11-12H,5-9H2,(H,25,26)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).