tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate

C19H23FN2O2 — CID 138979314

IUPACtert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1/C(F)=C/c1ccc(C#N)cc1
InChIInChI=1S/C19H23FN2O2/c1-19(2,3)24-18(23)22-11-5-4-6-17(22)16(20)12-14-7-9-15(13-21)10-8-14/h7-10,12,17H,4-6,11H2,1-3H3/b16-12-
InChIKeyPADLJFLYOMVWFD-VBKFSLOCSA-N
MW330.40 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate

tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate (PubChem CID 138979314) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate
PubChem CID138979314
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Nametert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1/C(F)=C/c1ccc(C#N)cc1
InChIInChI=1S/C19H23FN2O2/c1-19(2,3)24-18(23)22-11-5-4-6-17(22)16(20)12-14-7-9-15(13-21)10-8-14/h7-10,12,17H,4-6,11H2,1-3H3/b16-12-
InChIKeyPADLJFLYOMVWFD-VBKFSLOCSA-N
XLogP4.66
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[2-(4-ethoxycarbonylphenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 146165538
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
tert-butyl (2R)-2-[(2S)-2-[(4-cyanophenyl)methoxymethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142630161
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67358584
tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 167881567
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate (CID 138979314) is tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1/C(F)=C/c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate?
The InChIKey is PADLJFLYOMVWFD-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-19(2,3)24-18(23)22-11-5-4-6-17(22)16(20)12-14-7-9-15(13-21)10-8-14/h7-10,12,17H,4-6,11H2,1-3H3/b16-12-.
What are the key properties of tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate?
tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate has a molecular weight of 330.40 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-2-(4-cyanophenyl)-1-fluoroethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 138979314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).