tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate

C18H33NO5S — CID 22228407

IUPACtert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)(C2CCCCC2)CC1
InChIInChI=1S/C18H33NO5S/c1-17(2,3)24-16(20)19-12-10-18(11-13-19,14-23-25(4,21)22)15-8-6-5-7-9-15/h15H,5-14H2,1-4H3
InChIKeyJKKXRUOPAPMBQK-UHFFFAOYSA-N
MW375.53 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 22228407) has the molecular formula C18H33NO5S and a molecular weight of 375.53 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID22228407
Molecular FormulaC18H33NO5S
Molecular Weight375.53 g/mol
Exact Mass375.21
IUPAC Nametert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)(C2CCCCC2)CC1
InChIInChI=1S/C18H33NO5S/c1-17(2,3)24-16(20)19-12-10-18(11-13-19,14-23-25(4,21)22)15-8-6-5-7-9-15/h15H,5-14H2,1-4H3
InChIKeyJKKXRUOPAPMBQK-UHFFFAOYSA-N
XLogP3.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate (CID 22228407) is tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)(C2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is JKKXRUOPAPMBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5S/c1-17(2,3)24-16(20)19-12-10-18(11-13-19,14-23-25(4,21)22)15-8-6-5-7-9-15/h15H,5-14H2,1-4H3.
What are the key properties of tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 375.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 22228407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).