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

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Related Compounds

tert-butyl (2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 66684286
tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-[4-(4-cyanophenyl)phenyl]-5-oxopyrrolidine-1-carboxylate
CID 12056204
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate
CID 87564416
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate
CID 138627634

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).