(2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one

C₁₁H₂₀N₂O — CID 158058958

About (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 158058958) has the molecular formula C₁₁H₂₀N₂O and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

• Compound Name: (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
• PubChem CID: 158058958
• Molecular Formula: C₁₁H₂₀N₂O
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.16
• IUPAC Name: (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
• SMILES: CN1C(=O)N2C[C@H]1CC[C@H]2C(C)(C)C
• InChI: InChI=1S/C11H20N2O/c1-11(2,3)9-6-5-8-7-13(9)10(14)12(8)4/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
• InChIKey: NFRXIEMXMCRXFL-BDAKNGLRSA-N
• XLogP: 1.93
• TPSA: 23.55 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.29
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?

The IUPAC name of (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one (CID 158058958) is (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one.

What is the SMILES notation for (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?

The canonical SMILES for (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one is CN1C(=O)N2C[C@H]1CC[C@H]2C(C)(C)C.

What is the InChIKey of (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?

The InChIKey is NFRXIEMXMCRXFL-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20N2O/c1-11(2,3)9-6-5-8-7-13(9)10(14)12(8)4/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1.

What are the key properties of (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?

(2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 196.29 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 158058958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158058958 — identifiers, structure, computed properties (public domain)

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