tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate

C23H34FNO6S — CID 53492528

IUPACtert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3F)CC2)CC1
InChIInChI=1S/C23H34FNO6S/c1-23(2,3)31-22(26)25-13-11-18(12-14-25)29-16-5-7-17(8-6-16)30-21-10-9-19(15-20(21)24)32(4,27)28/h9-10,15-18H,5-8,11-14H2,1-4H3
InChIKeyAHLXXFCNLCSIFA-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.34
Rot. Bonds5

About tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate (PubChem CID 53492528) has the molecular formula C23H34FNO6S and a molecular weight of 471.59 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
PubChem CID53492528
Molecular FormulaC23H34FNO6S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3F)CC2)CC1
InChIInChI=1S/C23H34FNO6S/c1-23(2,3)31-22(26)25-13-11-18(12-14-25)29-16-5-7-17(8-6-16)30-21-10-9-19(15-20(21)24)32(4,27)28/h9-10,15-18H,5-8,11-14H2,1-4H3
InChIKeyAHLXXFCNLCSIFA-UHFFFAOYSA-N
XLogP4.34
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.34
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-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate (CID 53492528) is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate?
The InChIKey is AHLXXFCNLCSIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO6S/c1-23(2,3)31-22(26)25-13-11-18(12-14-25)29-16-5-7-17(8-6-16)30-21-10-9-19(15-20(21)24)32(4,27)28/h9-10,15-18H,5-8,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate has a molecular weight of 471.59 g/mol, XLogP of 4.34, 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-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 53492528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).