1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one

C14H23NO — CID 15326128

IUPAC1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one
SMILESCC(C)(C)C1=CC(=O)NC2(C(C)(C)C)CC12
InChIInChI=1S/C14H23NO/c1-12(2,3)9-7-11(16)15-14(8-10(9)14)13(4,5)6/h7,10H,8H2,1-6H3,(H,15,16)
InChIKeyHEABOSJPFQEPAZ-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.89
Rot. Bonds

About 1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one

1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 15326128) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one
PubChem CID15326128
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one
SMILESCC(C)(C)C1=CC(=O)NC2(C(C)(C)C)CC12
InChIInChI=1S/C14H23NO/c1-12(2,3)9-7-11(16)15-14(8-10(9)14)13(4,5)6/h7,10H,8H2,1-6H3,(H,15,16)
InChIKeyHEABOSJPFQEPAZ-UHFFFAOYSA-N
XLogP2.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of 1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one (CID 15326128) is 1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for 1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for 1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one is CC(C)(C)C1=CC(=O)NC2(C(C)(C)C)CC12.
What is the InChIKey of 1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is HEABOSJPFQEPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-12(2,3)9-7-11(16)15-14(8-10(9)14)13(4,5)6/h7,10H,8H2,1-6H3,(H,15,16).
What are the key properties of 1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one?
1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 221.34 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2-azabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 15326128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).