tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate

C23H35NO6S — CID 53492467

IUPACtert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C23H35NO6S/c1-23(2,3)30-22(25)24-15-13-20(14-16-24)29-18-7-5-17(6-8-18)28-19-9-11-21(12-10-19)31(4,26)27/h9-12,17-18,20H,5-8,13-16H2,1-4H3
InChIKeyIHMXIXXXCQYFLP-UHFFFAOYSA-N
MW453.60 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate (PubChem CID 53492467) has the molecular formula C23H35NO6S and a molecular weight of 453.60 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
PubChem CID53492467
Molecular FormulaC23H35NO6S
Molecular Weight453.60 g/mol
Exact Mass453.22
IUPAC Nametert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C23H35NO6S/c1-23(2,3)30-22(25)24-15-13-20(14-16-24)29-18-7-5-17(6-8-18)28-19-9-11-21(12-10-19)31(4,26)27/h9-12,17-18,20H,5-8,13-16H2,1-4H3
InChIKeyIHMXIXXXCQYFLP-UHFFFAOYSA-N
XLogP4.20
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate (CID 53492467) is tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate?
The InChIKey is IHMXIXXXCQYFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6S/c1-23(2,3)30-22(25)24-15-13-20(14-16-24)29-18-7-5-17(6-8-18)28-19-9-11-21(12-10-19)31(4,26)27/h9-12,17-18,20H,5-8,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate has a molecular weight of 453.60 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 53492467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).