tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate

C15H17FN2O2 — CID 83762930

IUPACtert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)Cc2cccc(F)c21
InChIInChI=1S/C15H17FN2O2/c1-15(2,3)20-14(19)18-9-10(8-17)7-11-5-4-6-12(16)13(11)18/h4-6,10H,7,9H2,1-3H3
InChIKeyHRNGVDRUDVUTBZ-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.26
Rot. Bonds

About tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 83762930) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID83762930
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Nametert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)Cc2cccc(F)c21
InChIInChI=1S/C15H17FN2O2/c1-15(2,3)20-14(19)18-9-10(8-17)7-11-5-4-6-12(16)13(11)18/h4-6,10H,7,9H2,1-3H3
InChIKeyHRNGVDRUDVUTBZ-UHFFFAOYSA-N
XLogP3.26
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate
CID 141022129
tert-butyl 3-amino-8-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83763379
tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 171098212
tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83445612
tert-butyl 9-fluoro-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate
CID 67000016
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
methyl 7-fluoro-2,3-dihydroindole-1-carboxylate
CID 110725158
tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate
CID 141022118
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate
CID 168520980
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 83762930) is tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)Cc2cccc(F)c21.
What is the InChIKey of tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HRNGVDRUDVUTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-15(2,3)20-14(19)18-9-10(8-17)7-11-5-4-6-12(16)13(11)18/h4-6,10H,7,9H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 83762930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).