tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H38N2O6S — CID 71523611

About tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71523611) has the molecular formula C25H38N2O6S and a molecular weight of 494.65 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 71523611
• Molecular Formula: C25H38N2O6S
• Molecular Weight: 494.65 g/mol
• Exact Mass: 494.25
• IUPAC Name: tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1nc(S(C)(=O)=O)ccc1OC1CCC(OC2C[C@@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C25H38N2O6S/c1-16-22(12-13-23(26-16)34(5,29)30)32-20-10-8-19(9-11-20)31-21-14-17-6-7-18(15-21)27(17)24(28)33-25(2,3)4/h12-13,17-21H,6-11,14-15H2,1-5H3/t17-,18-,19?,20?/m0/s1
• InChIKey: ZWRWRULCIUADLF-VCAKUFKGSA-N
• XLogP: 4.43
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71523611) is tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1nc(S(C)(=O)=O)ccc1OC1CCC(OC2C[C@@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZWRWRULCIUADLF-VCAKUFKGSA-N. The full InChI is InChI=1S/C25H38N2O6S/c1-16-22(12-13-23(26-16)34(5,29)30)32-20-10-8-19(9-11-20)31-21-14-17-6-7-18(15-21)27(17)24(28)33-25(2,3)4/h12-13,17-21H,6-11,14-15H2,1-5H3/t17-,18-,19?,20?/m0/s1.

What are the key properties of tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 494.65 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71523611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).