N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane

C16H27F3N2O4 — CID 167522413

IUPACN-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane
SMILESCC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.O=CO
InChIInChI=1S/C11H15F3N2O2.C4H10.CH2O2/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3;2-1-3/h6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3;1H,(H,2,3)/t6-,7+;;
InChIKeyUNOIFQZDAXQNKK-DTQHMAPFSA-N
MW368.40 g/mol
LogP2.14
Rot. Bonds2

About N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane

N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane (PubChem CID 167522413) has the molecular formula C16H27F3N2O4 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane.

Molecular Properties

Compound NameN-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane
PubChem CID167522413
Molecular FormulaC16H27F3N2O4
Molecular Weight368.40 g/mol
Exact Mass368.19
IUPAC NameN-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane
SMILESCC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.O=CO
InChIInChI=1S/C11H15F3N2O2.C4H10.CH2O2/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3;2-1-3/h6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3;1H,(H,2,3)/t6-,7+;;
InChIKeyUNOIFQZDAXQNKK-DTQHMAPFSA-N
XLogP2.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane?
The IUPAC name of N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane (CID 167522413) is N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane.
What is the SMILES notation for N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane?
The canonical SMILES for N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane is CC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.O=CO.
What is the InChIKey of N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane?
The InChIKey is UNOIFQZDAXQNKK-DTQHMAPFSA-N. The full InChI is InChI=1S/C11H15F3N2O2.C4H10.CH2O2/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-4(2)3;2-1-3/h6-7H,3-5H2,1-2H3,(H,15,18);4H,1-3H3;1H,(H,2,3)/t6-,7+;;.
What are the key properties of N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane?
N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane has a molecular weight of 368.40 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;formic acid;2-methylpropane is sourced from PubChem (CID 167522413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).