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

C20H31N3O3 — CID 137360355

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

ethyl 2-[(1S,5R)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 137360355) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 2-[(1S,5R)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1S,5R)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 137360355
• Molecular Formula: C20H31N3O3
• Molecular Weight: 361.49 g/mol
• Exact Mass: 361.24
• IUPAC Name: ethyl 2-[(1S,5R)-6-(pyrrolidine-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)N5CCCC5)[C@@H]4C3)C2)C1
• InChI: InChI=1S/C20H31N3O3/c1-2-26-19(25)22-8-5-20(13-22)9-14(10-20)23-11-15-16(12-23)17(15)18(24)21-6-3-4-7-21/h14-17H,2-13H2,1H3/t14?,15-,16+,17?,20?
• InChIKey: DJEBEKPHEUIWDL-UJSOSYCASA-N
• XLogP: 1.80
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.49
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(1S,5R)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 137360355) is ethyl 2-[(1S,5R)-6-(pyrrolidine-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-[(1S,5R)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for ethyl 2-[(1S,5R)-6-(pyrrolidine-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)N5CCCC5)[C@@H]4C3)C2)C1.

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

The InChIKey is DJEBEKPHEUIWDL-UJSOSYCASA-N. The full InChI is InChI=1S/C20H31N3O3/c1-2-26-19(25)22-8-5-20(13-22)9-14(10-20)23-11-15-16(12-23)17(15)18(24)21-6-3-4-7-21/h14-17H,2-13H2,1H3/t14?,15-,16+,17?,20?.

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

ethyl 2-[(1S,5R)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S,5R)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 137360355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).