tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate

C21H24FN3O2 — CID 134229273

IUPACtert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate
SMILESCC1CC(c2cc(F)c(C#N)c3ncccc23)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H24FN3O2/c1-13-8-14(12-25(11-13)20(26)27-21(2,3)4)16-9-18(22)17(10-23)19-15(16)6-5-7-24-19/h5-7,9,13-14H,8,11-12H2,1-4H3
InChIKeyUYOZRPFBVPHQNG-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.61
Rot. Bonds1

About tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate

tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate (PubChem CID 134229273) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate
PubChem CID134229273
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Nametert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate
SMILESCC1CC(c2cc(F)c(C#N)c3ncccc23)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H24FN3O2/c1-13-8-14(12-25(11-13)20(26)27-21(2,3)4)16-9-18(22)17(10-23)19-15(16)6-5-7-24-19/h5-7,9,13-14H,8,11-12H2,1-4H3
InChIKeyUYOZRPFBVPHQNG-UHFFFAOYSA-N
XLogP4.61
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate (CID 134229273) is tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate is CC1CC(c2cc(F)c(C#N)c3ncccc23)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate?
The InChIKey is UYOZRPFBVPHQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-13-8-14(12-25(11-13)20(26)27-21(2,3)4)16-9-18(22)17(10-23)19-15(16)6-5-7-24-19/h5-7,9,13-14H,8,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate?
tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 134229273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).