ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one

C12H23NO — CID 155724694

IUPACethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one
SMILESCC.CC12CNC(=O)C(C1)C(C)(C)C2
InChIInChI=1S/C10H17NO.C2H6/c1-9(2)5-10(3)4-7(9)8(12)11-6-10;1-2/h7H,4-6H2,1-3H3,(H,11,12);1-2H3
InChIKeyXDGZCKNYFPYAER-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.58
Rot. Bonds

About ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one

ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one (PubChem CID 155724694) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Nameethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one
PubChem CID155724694
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Nameethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one
SMILESCC.CC12CNC(=O)C(C1)C(C)(C)C2
InChIInChI=1S/C10H17NO.C2H6/c1-9(2)5-10(3)4-7(9)8(12)11-6-10;1-2/h7H,4-6H2,1-3H3,(H,11,12);1-2H3
InChIKeyXDGZCKNYFPYAER-UHFFFAOYSA-N
XLogP2.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one (CID 155724694) is ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one is CC.CC12CNC(=O)C(C1)C(C)(C)C2.
What is the InChIKey of ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one?
The InChIKey is XDGZCKNYFPYAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.C2H6/c1-9(2)5-10(3)4-7(9)8(12)11-6-10;1-2/h7H,4-6H2,1-3H3,(H,11,12);1-2H3.
What are the key properties of ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one?
ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5,7,7-trimethyl-3-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 155724694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).