tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate

C17H21FN2O2 — CID 151571705

IUPACtert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)CC1c1ccc(C#N)cc1
InChIInChI=1S/C17H21FN2O2/c1-17(2,3)22-16(21)20-9-8-14(18)10-15(20)13-6-4-12(11-19)5-7-13/h4-7,14-15H,8-10H2,1-3H3
InChIKeyQEOWCLSFHAJXIX-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.97
Rot. Bonds1

About tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate

tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate (PubChem CID 151571705) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
PubChem CID151571705
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Nametert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)CC1c1ccc(C#N)cc1
InChIInChI=1S/C17H21FN2O2/c1-17(2,3)22-16(21)20-9-8-14(18)10-15(20)13-6-4-12(11-19)5-7-13/h4-7,14-15H,8-10H2,1-3H3
InChIKeyQEOWCLSFHAJXIX-UHFFFAOYSA-N
XLogP3.97
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-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 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate (CID 151571705) is tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)CC1c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate?
The InChIKey is QEOWCLSFHAJXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-17(2,3)22-16(21)20-9-8-14(18)10-15(20)13-6-4-12(11-19)5-7-13/h4-7,14-15H,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate?
tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-cyanophenyl)-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 151571705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).