2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one

C10H17NO — CID 59354855

IUPAC2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one
SMILESCC(C)(C)N1CC2CC1CC2=O
InChIInChI=1S/C10H17NO/c1-10(2,3)11-6-7-4-8(11)5-9(7)12/h7-8H,4-6H2,1-3H3
InChIKeyTWDPHKHCPJXQAH-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.45
Rot. Bonds

About 2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one

2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one (PubChem CID 59354855) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one.

Molecular Properties

Compound Name2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one
PubChem CID59354855
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one
SMILESCC(C)(C)N1CC2CC1CC2=O
InChIInChI=1S/C10H17NO/c1-10(2,3)11-6-7-4-8(11)5-9(7)12/h7-8H,4-6H2,1-3H3
InChIKeyTWDPHKHCPJXQAH-UHFFFAOYSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one?
The IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one (CID 59354855) is 2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one.
What is the SMILES notation for 2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one?
The canonical SMILES for 2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one is CC(C)(C)N1CC2CC1CC2=O.
What is the InChIKey of 2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one?
The InChIKey is TWDPHKHCPJXQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-10(2,3)11-6-7-4-8(11)5-9(7)12/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one?
2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one has a molecular weight of 167.25 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-one is sourced from PubChem (CID 59354855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).