ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate

C21H31N3O4 — CID 137359825

About ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 137359825) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-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-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 137359825
• Molecular Formula: C21H31N3O4
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.23
• IUPAC Name: ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-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)N5CCC56COC6)[C@@H]4C3)C2)C1
• InChI: InChI=1S/C21H31N3O4/c1-2-28-19(26)22-5-3-20(11-22)7-14(8-20)23-9-15-16(10-23)17(15)18(25)24-6-4-21(24)12-27-13-21/h14-17H,2-13H2,1H3/t14?,15-,16+,17?,20?
• InChIKey: DXWIEHYUDOUXRR-UJSOSYCASA-N
• XLogP: 1.18
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-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-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 137359825) is ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-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-(6-oxa-1-azaspiro[3.3]heptane-1-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-(6-oxa-1-azaspiro[3.3]heptane-1-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)N5CCC56COC6)[C@@H]4C3)C2)C1.

What is the InChIKey of ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is DXWIEHYUDOUXRR-UJSOSYCASA-N. The full InChI is InChI=1S/C21H31N3O4/c1-2-28-19(26)22-5-3-20(11-22)7-14(8-20)23-9-15-16(10-23)17(15)18(25)24-6-4-21(24)12-27-13-21/h14-17H,2-13H2,1H3/t14?,15-,16+,17?,20?.

What are the key properties of ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate?

ethyl 2-[(1R,5S)-6-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 1.18, 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-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 137359825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).