N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one

C25H37F3N4O4 — CID 167481429

About N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one

N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one (PubChem CID 167481429) has the molecular formula C25H37F3N4O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one.

Molecular Properties

• Compound Name: N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one
• PubChem CID: 167481429
• Molecular Formula: C25H37F3N4O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.28
• IUPAC Name: N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one
• SMILES: C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C(F)(F)F.N#CC(CC1CC2(CC2)NC1=O)NC=O
• InChI: InChI=1S/C15H24F3NO2.C10H13N3O2/c1-9(21-14(4,5)15(16,17)18)6-12(20)19-7-10-11(8-19)13(10,2)3;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15/h9-11H,6-8H2,1-5H3;6-8H,1-4H2,(H,12,14)(H,13,15)/t9-,10?,11?;/m1./s1
• InChIKey: RMPWDDCWBWYSEF-XRUJYBCYSA-N
• XLogP: 2.92
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one?

The IUPAC name of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one (CID 167481429) is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one.

What is the SMILES notation for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one?

The canonical SMILES for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C(F)(F)F.N#CC(CC1CC2(CC2)NC1=O)NC=O.

What is the InChIKey of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one?

The InChIKey is RMPWDDCWBWYSEF-XRUJYBCYSA-N. The full InChI is InChI=1S/C15H24F3NO2.C10H13N3O2/c1-9(21-14(4,5)15(16,17)18)6-12(20)19-7-10-11(8-19)13(10,2)3;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15/h9-11H,6-8H2,1-5H3;6-8H,1-4H2,(H,12,14)(H,13,15)/t9-,10?,11?;/m1./s1.

What are the key properties of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one?

N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one has a molecular weight of 514.59 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one is sourced from PubChem (CID 167481429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).