tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate

C18H21FN2O2 — CID 23067976

IUPACtert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C18H21FN2O2/c1-18(2,3)23-17(22)21-8-6-13(7-9-21)10-14-4-5-15(12-20)16(19)11-14/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMYHUUBBOWADQKH-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.11
Rot. Bonds1

About tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate

tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate (PubChem CID 23067976) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
PubChem CID23067976
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Nametert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C18H21FN2O2/c1-18(2,3)23-17(22)21-8-6-13(7-9-21)10-14-4-5-15(12-20)16(19)11-14/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMYHUUBBOWADQKH-UHFFFAOYSA-N
XLogP4.11
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]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-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
CID 170959890
tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
CID 86730462
tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
CID 163385544
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate
CID 66876113
tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate
CID 167443573
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-[[2-chloro-3-[(3-cyanobenzoyl)amino]phenyl]methylidene]piperidine-1-carboxylate
CID 155228037
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate (CID 23067976) is tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate?
The InChIKey is MYHUUBBOWADQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-18(2,3)23-17(22)21-8-6-13(7-9-21)10-14-4-5-15(12-20)16(19)11-14/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate?
tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 23067976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).