tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate

C17H21FN2O3 — CID 68506006

IUPACtert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C17H21FN2O3/c1-17(2,3)23-16(21)20-8-6-14(7-9-20)22-15-5-4-13(18)10-12(15)11-19/h4-5,10,14H,6-9H2,1-3H3
InChIKeyURMWDNOVZHEJBI-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate

tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate (PubChem CID 68506006) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate
PubChem CID68506006
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Nametert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C17H21FN2O3/c1-17(2,3)23-16(21)20-8-6-14(7-9-20)22-15-5-4-13(18)10-12(15)11-19/h4-5,10,14H,6-9H2,1-3H3
InChIKeyURMWDNOVZHEJBI-UHFFFAOYSA-N
XLogP3.48
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-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 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate (CID 68506006) is tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate?
The InChIKey is URMWDNOVZHEJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-17(2,3)23-16(21)20-8-6-14(7-9-20)22-15-5-4-13(18)10-12(15)11-19/h4-5,10,14H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate?
tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate has a molecular weight of 320.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyano-4-fluorophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 68506006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).