ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate

C22H35N3O4 — CID 139482470

About ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 139482470) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 139482470
• Molecular Formula: C22H35N3O4
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.26
• IUPAC Name: ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC(N3C[C@@H]4C(C(=O)N5CCCCOCC5)[C@@H]4C3)C2)C1
• InChI: InChI=1S/C22H35N3O4/c1-2-29-21(27)24-7-5-22(15-24)11-16(12-22)25-13-17-18(14-25)19(17)20(26)23-6-3-4-9-28-10-8-23/h16-19H,2-15H2,1H3/t16?,17-,18+,19?,22?
• InChIKey: CYWZECYBHXXZCU-WRJLRBBJSA-N
• XLogP: 1.81
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 139482470) is ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3C[C@@H]4C(C(=O)N5CCCCOCC5)[C@@H]4C3)C2)C1.

What is the InChIKey of ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is CYWZECYBHXXZCU-WRJLRBBJSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-2-29-21(27)24-7-5-22(15-24)11-16(12-22)25-13-17-18(14-25)19(17)20(26)23-6-3-4-9-28-10-8-23/h16-19H,2-15H2,1H3/t16?,17-,18+,19?,22?.

What are the key properties of ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate?

ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,5S)-6-(1,4-oxazocane-4-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 139482470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).