tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate

C19H23F3N2O3 — CID 167170240

IUPACtert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
SMILESC=CCN[C@H]1Cc2ccc(C(F)(F)F)cc2N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H23F3N2O3/c1-5-8-23-14-9-12-6-7-13(19(20,21)22)10-15(12)24(17(14)26)11-16(25)27-18(2,3)4/h5-7,10,14,23H,1,8-9,11H2,2-4H3/t14-/m0/s1
InChIKeyBAODBJUPUIMPET-AWEZNQCLSA-N
MW384.40 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate

tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 167170240) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
PubChem CID167170240
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Nametert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
SMILESC=CCN[C@H]1Cc2ccc(C(F)(F)F)cc2N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H23F3N2O3/c1-5-8-23-14-9-12-6-7-13(19(20,21)22)10-15(12)24(17(14)26)11-16(25)27-18(2,3)4/h5-7,10,14,23H,1,8-9,11H2,2-4H3/t14-/m0/s1
InChIKeyBAODBJUPUIMPET-AWEZNQCLSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (CID 167170240) is tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate is C=CCN[C@H]1Cc2ccc(C(F)(F)F)cc2N(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is BAODBJUPUIMPET-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-5-8-23-14-9-12-6-7-13(19(20,21)22)10-15(12)24(17(14)26)11-16(25)27-18(2,3)4/h5-7,10,14,23H,1,8-9,11H2,2-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 384.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-2-oxo-3-(prop-2-enylamino)-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 167170240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).