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

C25H35N3O4 — CID 123345989

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

tert-butyl (1S,5R)-3-[4-[(3-cyano-5-methyl-4-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 123345989) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[4-[(3-cyano-5-methyl-4-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[4-[(3-cyano-5-methyl-4-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 123345989
• Molecular Formula: C25H35N3O4
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.26
• IUPAC Name: tert-butyl (1S,5R)-3-[4-[(3-cyano-5-methyl-4-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cncc(C#N)c1OC1CCC(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C25H35N3O4/c1-16-14-27-15-17(13-26)23(16)31-21-9-7-20(8-10-21)30-22-11-18-5-6-19(12-22)28(18)24(29)32-25(2,3)4/h14-15,18-22H,5-12H2,1-4H3/t18-,19+,20?,21?,22?
• InChIKey: RUHAIGSWPHVAPU-SHGRKEFYSA-N
• XLogP: 4.90
• TPSA: 84.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1S,5R)-3-[4-[(3-cyano-5-methyl-4-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 123345989) is tert-butyl (1S,5R)-3-[4-[(3-cyano-5-methyl-4-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl (1S,5R)-3-[4-[(3-cyano-5-methyl-4-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cncc(C#N)c1OC1CCC(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)CC1.

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

The InChIKey is RUHAIGSWPHVAPU-SHGRKEFYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-16-14-27-15-17(13-26)23(16)31-21-9-7-20(8-10-21)30-22-11-18-5-6-19(12-22)28(18)24(29)32-25(2,3)4/h14-15,18-22H,5-12H2,1-4H3/t18-,19+,20?,21?,22?.

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

tert-butyl (1S,5R)-3-[4-[(3-cyano-5-methyl-4-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[4-[(3-cyano-5-methyl-4-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 123345989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).