tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C17H22F2N2O3 — CID 162753621

IUPACtert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)Nc1cc2c(cc1C(F)F)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C17H22F2N2O3/c1-10(22)20-13-8-11-6-5-7-21(16(23)24-17(2,3)4)14(11)9-12(13)15(18)19/h8-9,15H,5-7H2,1-4H3,(H,20,22)
InChIKeyCTEQIMKMPYAADW-UHFFFAOYSA-N
MW340.37 g/mol
LogP4.27
Rot. Bonds2

About tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 162753621) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID162753621
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Nametert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)Nc1cc2c(cc1C(F)F)N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C17H22F2N2O3/c1-10(22)20-13-8-11-6-5-7-21(16(23)24-17(2,3)4)14(11)9-12(13)15(18)19/h8-9,15H,5-7H2,1-4H3,(H,20,22)
InChIKeyCTEQIMKMPYAADW-UHFFFAOYSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate 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

tert-butyl 6-acetamido-5-fluoro-2,3-dihydroindole-1-carboxylate
CID 59468798
tert-butyl 7-(1,1-difluoropropan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 107248618
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143416963
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 7-[[3-(difluoromethylsulfanyl)thiophene-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86934733
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117488524
tert-butyl 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117470874
tert-butyl 6-(2-aminopropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 162753621) is tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(=O)Nc1cc2c(cc1C(F)F)N(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is CTEQIMKMPYAADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-10(22)20-13-8-11-6-5-7-21(16(23)24-17(2,3)4)14(11)9-12(13)15(18)19/h8-9,15H,5-7H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 340.37 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-acetamido-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 162753621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).