Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate

C₁₂H₁₉NO₃ — CID 156758119

About Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate

Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 156758119) has the molecular formula C₁₂H₁₉NO₃ and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 156758119
• Molecular Formula: C₁₂H₁₉NO₃
• Molecular Weight: 225.29 g/mol
• Exact Mass: 225.14
• IUPAC Name: tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2CC(=O)[C@]21C
• InChI: InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-5-8-7-9(14)12(8,13)4/h8H,5-7H2,1-4H3/t8?,12-/m0/s1
• InChIKey: BVODOBNALBQJLO-MYIOLCAUSA-N
• XLogP: 1.97
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	225.29
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate (CID 156758119) is tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2CC(=O)[C@]21C.

What is the InChIKey of Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is BVODOBNALBQJLO-MYIOLCAUSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-6-5-8-7-9(14)12(8,13)4/h8H,5-7H2,1-4H3/t8?,12-/m0/s1.

What are the key properties of Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate?

Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 156758119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156758119 — identifiers, structure, computed properties (public domain)

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