tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate

C24H37NO3S — CID 66554587

IUPACtert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
SMILESCSc1ccc(C2CCC(OCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C24H37NO3S/c1-24(2,3)28-23(26)25-15-13-18(14-16-25)17-27-21-9-5-19(6-10-21)20-7-11-22(29-4)12-8-20/h7-8,11-12,18-19,21H,5-6,9-10,13-17H2,1-4H3
InChIKeyBFMUOBGBJFNSJJ-UHFFFAOYSA-N
MW419.63 g/mol
LogP6.10
Rot. Bonds5

About tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 66554587) has the molecular formula C24H37NO3S and a molecular weight of 419.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
PubChem CID66554587
Molecular FormulaC24H37NO3S
Molecular Weight419.63 g/mol
Exact Mass419.25
IUPAC Nametert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
SMILESCSc1ccc(C2CCC(OCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C24H37NO3S/c1-24(2,3)28-23(26)25-15-13-18(14-16-25)17-27-21-9-5-19(6-10-21)20-7-11-22(29-4)12-8-20/h7-8,11-12,18-19,21H,5-6,9-10,13-17H2,1-4H3
InChIKeyBFMUOBGBJFNSJJ-UHFFFAOYSA-N
XLogP6.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.63
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate (CID 66554587) is tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate is CSc1ccc(C2CCC(OCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is BFMUOBGBJFNSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3S/c1-24(2,3)28-23(26)25-15-13-18(14-16-25)17-27-21-9-5-19(6-10-21)20-7-11-22(29-4)12-8-20/h7-8,11-12,18-19,21H,5-6,9-10,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 419.63 g/mol, XLogP of 6.10, 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-(4-methylsulfanylphenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66554587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).