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

C14H25NO3 — CID 167481930

IUPAC1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid
SMILESCC(C)(C)CC(=O)N1CC2C(C1)C2(C)C.O=CO
InChIInChI=1S/C13H23NO.CH2O2/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)
InChIKeyAOXINVGULITJCK-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.24
Rot. Bonds1

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

1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid (PubChem CID 167481930) has the molecular formula C14H25NO3 and a molecular weight of 255.36 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.

Molecular Properties

Compound Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid
PubChem CID167481930
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid
SMILESCC(C)(C)CC(=O)N1CC2C(C1)C2(C)C.O=CO
InChIInChI=1S/C13H23NO.CH2O2/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)
InChIKeyAOXINVGULITJCK-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.24
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?
The IUPAC name of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid (CID 167481930) is 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid.
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?
The canonical SMILES for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid is 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?
The InChIKey is AOXINVGULITJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO.CH2O2/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).
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?
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;formic acid has a molecular weight of 255.36 g/mol, XLogP of 2.24, 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 is sourced from PubChem (CID 167481930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).