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

C18H31F3N2O5 — CID 167481244

IUPAC(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C15H27NO2.C2H2F3NO.CH2O2/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;3-2(4,5)1(6)7;2-1-3/h10-12H,7-9H2,1-6H3;(H2,6,7);1H,(H,2,3)/t10-,11?,12?;;/m1../s1
InChIKeyMCYXQTIBMNOCDY-DDSAHXNVSA-N
MW412.45 g/mol
LogP2.43
Rot. Bonds3

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

(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide (PubChem CID 167481244) has the molecular formula C18H31F3N2O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide
PubChem CID167481244
Molecular FormulaC18H31F3N2O5
Molecular Weight412.45 g/mol
Exact Mass412.22
IUPAC Name(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.NC(=O)C(F)(F)F.O=CO
InChIInChI=1S/C15H27NO2.C2H2F3NO.CH2O2/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;3-2(4,5)1(6)7;2-1-3/h10-12H,7-9H2,1-6H3;(H2,6,7);1H,(H,2,3)/t10-,11?,12?;;/m1../s1
InChIKeyMCYXQTIBMNOCDY-DDSAHXNVSA-N
XLogP2.43
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide?
The IUPAC name of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide (CID 167481244) is (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide.
What is the SMILES notation for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide?
The canonical SMILES for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.NC(=O)C(F)(F)F.O=CO.
What is the InChIKey of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide?
The InChIKey is MCYXQTIBMNOCDY-DDSAHXNVSA-N. The full InChI is InChI=1S/C15H27NO2.C2H2F3NO.CH2O2/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;3-2(4,5)1(6)7;2-1-3/h10-12H,7-9H2,1-6H3;(H2,6,7);1H,(H,2,3)/t10-,11?,12?;;/m1../s1.
What are the key properties of (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide?
(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide has a molecular weight of 412.45 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;formic acid;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).