tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate

C22H33NO2S — CID 67082504

IUPACtert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
SMILESCc1ccc(C=CCCC2CCN(C(=O)OC(C)(C)C)CC2)c(S)c1C
InChIInChI=1S/C22H33NO2S/c1-16-10-11-19(20(26)17(16)2)9-7-6-8-18-12-14-23(15-13-18)21(24)25-22(3,4)5/h7,9-11,18,26H,6,8,12-15H2,1-5H3
InChIKeyXPDWCFDRALYNKX-UHFFFAOYSA-N
MW375.58 g/mol
LogP6.03
Rot. Bonds4

About tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate

tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate (PubChem CID 67082504) has the molecular formula C22H33NO2S and a molecular weight of 375.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
PubChem CID67082504
Molecular FormulaC22H33NO2S
Molecular Weight375.58 g/mol
Exact Mass375.22
IUPAC Nametert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
SMILESCc1ccc(C=CCCC2CCN(C(=O)OC(C)(C)C)CC2)c(S)c1C
InChIInChI=1S/C22H33NO2S/c1-16-10-11-19(20(26)17(16)2)9-7-6-8-18-12-14-23(15-13-18)21(24)25-22(3,4)5/h7,9-11,18,26H,6,8,12-15H2,1-5H3
InChIKeyXPDWCFDRALYNKX-UHFFFAOYSA-N
XLogP6.03
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[4-(3-cyano-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
CID 67082466
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52774608
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103730296
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103730154
tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]piperidine-1-carboxylate
CID 178149670
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate (CID 67082504) is tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate is Cc1ccc(C=CCCC2CCN(C(=O)OC(C)(C)C)CC2)c(S)c1C.
What is the InChIKey of tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate?
The InChIKey is XPDWCFDRALYNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2S/c1-16-10-11-19(20(26)17(16)2)9-7-6-8-18-12-14-23(15-13-18)21(24)25-22(3,4)5/h7,9-11,18,26H,6,8,12-15H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate has a molecular weight of 375.58 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3,4-dimethyl-2-sulfanylphenyl)but-3-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 67082504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).