1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone

C15H28N2O — CID 146177085

IUPAC1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
SMILESCC(=O)N1CC2CC1C(C(C)(C)C)N2C(C)(C)C
InChIInChI=1S/C15H28N2O/c1-10(18)16-9-11-8-12(16)13(14(2,3)4)17(11)15(5,6)7/h11-13H,8-9H2,1-7H3
InChIKeyQSONXPWCEUIBDI-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.50
Rot. Bonds

About 1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone

1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone (PubChem CID 146177085) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone.

Molecular Properties

Compound Name1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
PubChem CID146177085
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
SMILESCC(=O)N1CC2CC1C(C(C)(C)C)N2C(C)(C)C
InChIInChI=1S/C15H28N2O/c1-10(18)16-9-11-8-12(16)13(14(2,3)4)17(11)15(5,6)7/h11-13H,8-9H2,1-7H3
InChIKeyQSONXPWCEUIBDI-UHFFFAOYSA-N
XLogP2.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 146177033
2,3-ditert-butyl-2-azabicyclo[2.2.2]octane
CID 71075636
(1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 178194571
1-[(1S,5R)-3,6-diazabicyclo[3.2.1]octan-6-yl]ethanone
CID 58488076
(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615808
1-(2,5-diazabicyclo[2.2.0]hexan-2-yl)ethanone
CID 156726471
2-tert-butyl-3-iodoazetidine-1-carboxylic acid
CID 68657864
1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 70825449
1-(2-azabicyclo[2.2.2]octan-2-yl)ethanone
CID 21357714
(4R,5R)-1,3-diacetyl-4,5-ditert-butylimidazolidin-2-one
CID 101119809
2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 167722081
1-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 124539751

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
The IUPAC name of 1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone (CID 146177085) is 1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone.
What is the SMILES notation for 1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
The canonical SMILES for 1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone is CC(=O)N1CC2CC1C(C(C)(C)C)N2C(C)(C)C.
What is the InChIKey of 1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
The InChIKey is QSONXPWCEUIBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-10(18)16-9-11-8-12(16)13(14(2,3)4)17(11)15(5,6)7/h11-13H,8-9H2,1-7H3.
What are the key properties of 1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone?
1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone has a molecular weight of 252.40 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-ditert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone is sourced from PubChem (CID 146177085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).