(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate

C17H27F2NO4 — CID 167481687

About (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate

(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate (PubChem CID 167481687) has the molecular formula C17H27F2NO4 and a molecular weight of 347.40 g/mol. Its IUPAC name is (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate.

Molecular Properties

• Compound Name: (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate
• PubChem CID: 167481687
• Molecular Formula: C17H27F2NO4
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.19
• IUPAC Name: (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate
• SMILES: COC=O.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CC(F)(F)C1
• InChI: InChI=1S/C15H23F2NO2.C2H4O2/c1-9(20-10-5-15(16,17)6-10)4-13(19)18-7-11-12(8-18)14(11,2)3;1-4-2-3/h9-12H,4-8H2,1-3H3;2H,1H3/t9-,11?,12?;/m1./s1
• InChIKey: HSRTXQCNDLEMEQ-IWUQQUHMSA-N
• XLogP: 2.48
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.40
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate?

The IUPAC name of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate (CID 167481687) is (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate.

What is the SMILES notation for (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate?

The canonical SMILES for (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate is COC=O.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CC(F)(F)C1.

What is the InChIKey of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate?

The InChIKey is HSRTXQCNDLEMEQ-IWUQQUHMSA-N. The full InChI is InChI=1S/C15H23F2NO2.C2H4O2/c1-9(20-10-5-15(16,17)6-10)4-13(19)18-7-11-12(8-18)14(11,2)3;1-4-2-3/h9-12H,4-8H2,1-3H3;2H,1H3/t9-,11?,12?;/m1./s1.

What are the key properties of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate?

(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate has a molecular weight of 347.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;methyl formate is sourced from PubChem (CID 167481687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).