tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate

C19H27NO2S — CID 67082506

IUPACtert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
SMILESCSc1ccc(C=CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H27NO2S/c1-19(2,3)22-18(21)20-13-11-16(12-14-20)6-5-15-7-9-17(23-4)10-8-15/h5-10,16H,11-14H2,1-4H3
InChIKeyACLRRBLVVXOLEI-UHFFFAOYSA-N
MW333.50 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate (PubChem CID 67082506) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
PubChem CID67082506
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Nametert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
SMILESCSc1ccc(C=CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H27NO2S/c1-19(2,3)22-18(21)20-13-11-16(12-14-20)6-5-15-7-9-17(23-4)10-8-15/h5-10,16H,11-14H2,1-4H3
InChIKeyACLRRBLVVXOLEI-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
tert-butyl 4-[(E)-2-(4-butan-2-ylphenyl)ethenyl]piperidine-1-carboxylate
CID 156725948
tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
CID 59686322
tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate
CID 139551713
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
CID 67382808
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate
CID 59686353
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
tert-butyl 4-[(1Z)-buta-1,3-dienyl]piperidine-1-carboxylate
CID 134982303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate (CID 67082506) is tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate is CSc1ccc(C=CC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate?
The InChIKey is ACLRRBLVVXOLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-19(2,3)22-18(21)20-13-11-16(12-14-20)6-5-15-7-9-17(23-4)10-8-15/h5-10,16H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate has a molecular weight of 333.50 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 67082506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).