tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate

C22H34N2O6S — CID 67449879

IUPACtert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cn3)CC2)CC1
InChIInChI=1S/C22H34N2O6S/c1-22(2,3)30-21(25)24-13-11-18(12-14-24)28-16-5-7-17(8-6-16)29-20-10-9-19(15-23-20)31(4,26)27/h9-10,15-18H,5-8,11-14H2,1-4H3
InChIKeyLBVDJXAFBKDTID-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.59
Rot. Bonds5

About tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (PubChem CID 67449879) has the molecular formula C22H34N2O6S and a molecular weight of 454.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
PubChem CID67449879
Molecular FormulaC22H34N2O6S
Molecular Weight454.59 g/mol
Exact Mass454.21
IUPAC Nametert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cn3)CC2)CC1
InChIInChI=1S/C22H34N2O6S/c1-22(2,3)30-21(25)24-13-11-18(12-14-24)28-16-5-7-17(8-6-16)29-20-10-9-19(15-23-20)31(4,26)27/h9-10,15-18H,5-8,11-14H2,1-4H3
InChIKeyLBVDJXAFBKDTID-UHFFFAOYSA-N
XLogP3.59
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224944
tert-butyl 4-[(5-ethyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 134497281
tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57468354
tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 46200842
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one
CID 158585014
tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylanilino)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 68980427
tert-butyl 4-[5-[(2-methyl-6-methylsulfonyl-3-pyridinyl)carbamoyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 68604832
tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097065
tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387901
tert-butyl 4-(5-iodopyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 67529349

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (CID 67449879) is tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The InChIKey is LBVDJXAFBKDTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6S/c1-22(2,3)30-21(25)24-13-11-18(12-14-24)28-16-5-7-17(8-6-16)29-20-10-9-19(15-23-20)31(4,26)27/h9-10,15-18H,5-8,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate has a molecular weight of 454.59 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67449879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).