tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H33NO5 — CID 171949157

About tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171949157) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171949157
• Molecular Formula: C23H33NO5
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.24
• IUPAC Name: tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1ccc(OC(C)(C)C)cc1)C2
• InChI: InChI=1S/C23H33NO5/c1-22(2,3)28-19-9-7-15(8-10-19)20(25)16-11-17-13-27-14-18(12-16)24(17)21(26)29-23(4,5)6/h7-10,16-18H,11-14H2,1-6H3
• InChIKey: SEOZJAPLTHMXRT-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171949157) is tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1ccc(OC(C)(C)C)cc1)C2.

What is the InChIKey of tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is SEOZJAPLTHMXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5/c1-22(2,3)28-19-9-7-15(8-10-19)20(25)16-11-17-13-27-14-18(12-16)24(17)21(26)29-23(4,5)6/h7-10,16-18H,11-14H2,1-6H3.

What are the key properties of tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171949157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).