tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H37NO6S — CID 78097065

IUPACtert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(OC1CCC(Oc3ccc(S(C)(=O)=O)cc3)CC1)C2
InChIInChI=1S/C25H37NO6S/c1-25(2,3)32-24(27)26-17-5-6-18(26)16-22(15-17)31-20-9-7-19(8-10-20)30-21-11-13-23(14-12-21)33(4,28)29/h11-14,17-20,22H,5-10,15-16H2,1-4H3
InChIKeyQRQOBLQBXXTBFQ-UHFFFAOYSA-N
MW479.64 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 78097065) has the molecular formula C25H37NO6S and a molecular weight of 479.64 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID78097065
Molecular FormulaC25H37NO6S
Molecular Weight479.64 g/mol
Exact Mass479.23
IUPAC Nametert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(OC1CCC(Oc3ccc(S(C)(=O)=O)cc3)CC1)C2
InChIInChI=1S/C25H37NO6S/c1-25(2,3)32-24(27)26-17-5-6-18(26)16-22(15-17)31-20-9-7-19(8-10-20)30-21-11-13-23(14-12-21)33(4,28)29/h11-14,17-20,22H,5-10,15-16H2,1-4H3
InChIKeyQRQOBLQBXXTBFQ-UHFFFAOYSA-N
XLogP4.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 78097065) is tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(OC1CCC(Oc3ccc(S(C)(=O)=O)cc3)CC1)C2.
What is the InChIKey of tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QRQOBLQBXXTBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO6S/c1-25(2,3)32-24(27)26-17-5-6-18(26)16-22(15-17)31-20-9-7-19(8-10-20)30-21-11-13-23(14-12-21)33(4,28)29/h11-14,17-20,22H,5-10,15-16H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 479.64 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 78097065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).