methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H21NO4 — CID 168677978

About methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 168677978) has the molecular formula C17H21NO4 and a molecular weight of 308.39 g/mol. Its IUPAC name is methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate
• PubChem CID: 168677978
• Molecular Formula: C17H21NO4
• Molecular Weight: 308.39 g/mol
• Exact Mass: 308.18
• IUPAC Name: methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate
• SMILES: [2H]c1c([2H])c([2H])c(C(=O)OC2CC3CCC(C2C(=O)OC)N3C)c([2H])c1[2H]
• InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/i3D,4D,5D,6D,7D
• InChIKey: ZPUCINDJVBIVPJ-DKFMXDSJSA-N
• XLogP: 1.87
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.39
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate?

The IUPAC name of methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 168677978) is methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate.

What is the SMILES notation for methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate?

The canonical SMILES for methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate is [2H]c1c([2H])c([2H])c(C(=O)OC2CC3CCC(C2C(=O)OC)N3C)c([2H])c1[2H].

What is the InChIKey of methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate?

The InChIKey is ZPUCINDJVBIVPJ-DKFMXDSJSA-N. The full InChI is InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/i3D,4D,5D,6D,7D.

What are the key properties of methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate?

methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 308.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-methyl-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 168677978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).