8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H27N3O4 — CID 70729921

About 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70729921) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 70729921
• Molecular Formula: C21H27N3O4
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.20
• IUPAC Name: 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: O=C1OC2(CCN(C(=O)C3[C@H]4CNC[C@@H]34)CC2)CN1CCOc1ccccc1
• InChI: InChI=1S/C21H27N3O4/c25-19(18-16-12-22-13-17(16)18)23-8-6-21(7-9-23)14-24(20(26)28-21)10-11-27-15-4-2-1-3-5-15/h1-5,16-18,22H,6-14H2/t16-,17+,18?
• InChIKey: JOFWRAKFPSQAOA-JWTNVVGKSA-N
• XLogP: 1.34
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70729921) is 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(C(=O)C3[C@H]4CNC[C@@H]34)CC2)CN1CCOc1ccccc1.

What is the InChIKey of 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is JOFWRAKFPSQAOA-JWTNVVGKSA-N. The full InChI is InChI=1S/C21H27N3O4/c25-19(18-16-12-22-13-17(16)18)23-8-6-21(7-9-23)14-24(20(26)28-21)10-11-27-15-4-2-1-3-5-15/h1-5,16-18,22H,6-14H2/t16-,17+,18?.

What are the key properties of 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 385.46 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70729921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).