N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane

C17H31F3N2O4 — CID 166537821

IUPACN-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane
SMILESCC(C)C.CC(F)(F)F.CC1(C)C2CN(C(=O)CNC=O)CC21.O=CO
InChIInChI=1S/C10H16N2O2.C4H10.C2H3F3.CH2O2/c1-10(2)7-4-12(5-8(7)10)9(14)3-11-6-13;1-4(2)3;1-2(3,4)5;2-1-3/h6-8H,3-5H2,1-2H3,(H,11,13);4H,1-3H3;1H3;1H,(H,2,3)
InChIKeyKOHUPXJUOWRTOF-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.78
Rot. Bonds3

About N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane

N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane (PubChem CID 166537821) has the molecular formula C17H31F3N2O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane.

Molecular Properties

Compound NameN-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane
PubChem CID166537821
Molecular FormulaC17H31F3N2O4
Molecular Weight384.44 g/mol
Exact Mass384.22
IUPAC NameN-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane
SMILESCC(C)C.CC(F)(F)F.CC1(C)C2CN(C(=O)CNC=O)CC21.O=CO
InChIInChI=1S/C10H16N2O2.C4H10.C2H3F3.CH2O2/c1-10(2)7-4-12(5-8(7)10)9(14)3-11-6-13;1-4(2)3;1-2(3,4)5;2-1-3/h6-8H,3-5H2,1-2H3,(H,11,13);4H,1-3H3;1H3;1H,(H,2,3)
InChIKeyKOHUPXJUOWRTOF-UHFFFAOYSA-N
XLogP2.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane?
The IUPAC name of N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane (CID 166537821) is N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane.
What is the SMILES notation for N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane?
The canonical SMILES for N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane is CC(C)C.CC(F)(F)F.CC1(C)C2CN(C(=O)CNC=O)CC21.O=CO.
What is the InChIKey of N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane?
The InChIKey is KOHUPXJUOWRTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2.C4H10.C2H3F3.CH2O2/c1-10(2)7-4-12(5-8(7)10)9(14)3-11-6-13;1-4(2)3;1-2(3,4)5;2-1-3/h6-8H,3-5H2,1-2H3,(H,11,13);4H,1-3H3;1H3;1H,(H,2,3).
What are the key properties of N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane?
N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane has a molecular weight of 384.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;formic acid;2-methylpropane;1,1,1-trifluoroethane is sourced from PubChem (CID 166537821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).