(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide

About (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide

(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide (PubChem CID 167482000) has the molecular formula C18H27F5N2O5 and a molecular weight of 446.41 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;formic acid;2,2,2-trifluoroacetamide.

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;formic acid;2,2,2-trifluoroacetamide
PubChem CID	167482000
Molecular Formula	C18H27F5N2O5
Molecular Weight	446.41 g/mol
Exact Mass	446.18
IUPAC Name	(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILES	C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CC(F)(F)C1.NC(=O)C(F)(F)F.O=CO
InChI	InChI=1S/C15H23F2NO2.C2H2F3NO.CH2O2/c1-9(20-10-5-15(16,17)6-10)4-13(19)18-7-11-12(8-18)14(11,2)3;3-2(4,5)1(6)7;2-1-3/h9-12H,4-8H2,1-3H3;(H2,6,7);1H,(H,2,3)/t9-,11?,12?;;/m1../s1
InChIKey	OYZPRDLAIFBKLS-ISFQXWKJSA-N
XLogP	2.43
TPSA	109.93 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

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;formic acid;2,2,2-trifluoroacetamide?

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;formic acid;2,2,2-trifluoroacetamide (CID 167482000) is (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide.

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;formic acid;2,2,2-trifluoroacetamide?

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;formic acid;2,2,2-trifluoroacetamide is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CC(F)(F)C1.NC(=O)C(F)(F)F.O=CO.

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;formic acid;2,2,2-trifluoroacetamide?

The InChIKey is OYZPRDLAIFBKLS-ISFQXWKJSA-N. The full InChI is InChI=1S/C15H23F2NO2.C2H2F3NO.CH2O2/c1-9(20-10-5-15(16,17)6-10)4-13(19)18-7-11-12(8-18)14(11,2)3;3-2(4,5)1(6)7;2-1-3/h9-12H,4-8H2,1-3H3;(H2,6,7);1H,(H,2,3)/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;formic acid;2,2,2-trifluoroacetamide?

(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;formic acid;2,2,2-trifluoroacetamide has a molecular weight of 446.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 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;formic acid;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167482000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).