tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate

C17H20F2N2O2 — CID 156587453

IUPACtert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C17H20F2N2O2/c1-16(2,3)23-15(22)21-6-4-17(11-20,5-7-21)12-8-13(18)10-14(19)9-12/h8-10H,4-7H2,1-3H3
InChIKeyZVZGGSUEEYUFHV-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.76
Rot. Bonds1

About tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate

tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate (PubChem CID 156587453) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
PubChem CID156587453
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nametert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C17H20F2N2O2/c1-16(2,3)23-15(22)21-6-4-17(11-20,5-7-21)12-8-13(18)10-14(19)9-12/h8-10H,4-7H2,1-3H3
InChIKeyZVZGGSUEEYUFHV-UHFFFAOYSA-N
XLogP3.76
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-cyano-4-(3,5-difluorophenyl)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

Related Compounds

tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 3-(3,5-difluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67403681
tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate
CID 163385674
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 22236898
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 4-cyano-4-(4-fluoro-5-triethylsilyl-2-pyridinyl)piperidine-1-carboxylate
CID 44514533
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
4-[(3,5-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074210
tert-butyl 4-cyano-4-[4-[(E)-4-ethoxy-3,4-dioxobut-1-enyl]phenyl]piperidine-1-carboxylate
CID 126742922
tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate
CID 146625138
tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate
CID 87665341
tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate (CID 156587453) is tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(c2cc(F)cc(F)c2)CC1.
What is the InChIKey of tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate?
The InChIKey is ZVZGGSUEEYUFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-16(2,3)23-15(22)21-6-4-17(11-20,5-7-21)12-8-13(18)10-14(19)9-12/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 156587453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).