tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate

C22H30N2O2S — CID 67082466

IUPACtert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
SMILESCSc1ccc(C=CCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1C#N
InChIInChI=1S/C22H30N2O2S/c1-22(2,3)26-21(25)24-13-11-17(12-14-24)7-5-6-8-18-9-10-20(27-4)19(15-18)16-23/h6,8-10,15,17H,5,7,11-14H2,1-4H3
InChIKeyJHIVVOCVXHBLTA-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.72
Rot. Bonds5

About tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate

tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate (PubChem CID 67082466) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
PubChem CID67082466
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Nametert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
SMILESCSc1ccc(C=CCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1C#N
InChIInChI=1S/C22H30N2O2S/c1-22(2,3)26-21(25)24-13-11-17(12-14-24)7-5-6-8-18-9-10-20(27-4)19(15-18)16-23/h6,8-10,15,17H,5,7,11-14H2,1-4H3
InChIKeyJHIVVOCVXHBLTA-UHFFFAOYSA-N
XLogP5.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(Z)-3-(4-cyanophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 68715497
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366
tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
CID 67082504
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
CID 86730462
tert-butyl 4-(5-cyanothiophen-2-yl)piperidine-1-carboxylate
CID 178075956
2-[8-[(Z)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-1-enyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 10674434
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl 4-(3-pyridin-4-ylprop-2-enyl)piperidine-1-carboxylate
CID 66673725
tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate
CID 59865025
tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
CID 67082506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate (CID 67082466) is tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate is CSc1ccc(C=CCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1C#N.
What is the InChIKey of tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate?
The InChIKey is JHIVVOCVXHBLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-22(2,3)26-21(25)24-13-11-17(12-14-24)7-5-6-8-18-9-10-20(27-4)19(15-18)16-23/h6,8-10,15,17H,5,7,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate has a molecular weight of 386.56 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 67082466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).