1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane

C15H29NO3 — CID 170632402

IUPAC1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane
SMILESC.CC(C)(C)CC(=O)N1CC2C(C1)C2(C)C.O=CO
InChIInChI=1S/C13H23NO.CH2O2.CH4/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;2-1-3;/h9-10H,6-8H2,1-5H3;1H,(H,2,3);1H4
InChIKeyDRVYBOKOBRQCBJ-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.87
Rot. Bonds1

About 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane

1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane (PubChem CID 170632402) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane.

Molecular Properties

Compound Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane
PubChem CID170632402
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane
SMILESC.CC(C)(C)CC(=O)N1CC2C(C1)C2(C)C.O=CO
InChIInChI=1S/C13H23NO.CH2O2.CH4/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;2-1-3;/h9-10H,6-8H2,1-5H3;1H,(H,2,3);1H4
InChIKeyDRVYBOKOBRQCBJ-UHFFFAOYSA-N
XLogP2.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane?
The IUPAC name of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane (CID 170632402) is 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane.
What is the SMILES notation for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane?
The canonical SMILES for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane is C.CC(C)(C)CC(=O)N1CC2C(C1)C2(C)C.O=CO.
What is the InChIKey of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane?
The InChIKey is DRVYBOKOBRQCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO.CH2O2.CH4/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;2-1-3;/h9-10H,6-8H2,1-5H3;1H,(H,2,3);1H4.
What are the key properties of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane?
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane has a molecular weight of 271.40 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid;methane is sourced from PubChem (CID 170632402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).