(1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one

C11H17NO — CID 138967017

IUPAC(1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@H]1C(=O)C(C)(C)[C@H]2C=C[C@@H]1N2C
InChIInChI=1S/C11H17NO/c1-7-8-5-6-9(12(8)4)11(2,3)10(7)13/h5-9H,1-4H3/t7-,8+,9-/m1/s1
InChIKeyHBGYGGHOFUIRAW-HRDYMLBCSA-N
MW179.26 g/mol
LogP1.47
Rot. Bonds

About (1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one

(1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 138967017) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
PubChem CID138967017
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@H]1C(=O)C(C)(C)[C@H]2C=C[C@@H]1N2C
InChIInChI=1S/C11H17NO/c1-7-8-5-6-9(12(8)4)11(2,3)10(7)13/h5-9H,1-4H3/t7-,8+,9-/m1/s1
InChIKeyHBGYGGHOFUIRAW-HRDYMLBCSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

6-Tropen-3-on
CID 118887080
8-Methyl-8-azabicyclo(3.2.1)oct-6-en-3-one
CID 565060
1-(2-Pyrrolidin-1-ylcyclohex-3-en-1-yl)ethanone
CID 134980510
1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
CID 134991537
(1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138964665
(1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138965399
(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967016
8-Acetyl-2,4-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 21487033
7-tert-butyl-2,3,4,7,8,10a-hexahydro-1H-pyrido[1,2-a]azepin-6-one
CID 22972718
8,8-Dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one
CID 59235750
10-Ethyl-4a,8a,9a,10a-tetrahydroacridin-9-one
CID 66598494
10,10-Dimethyl-1,3,4,6,7,10a-hexahydropyrido[1,2-a]azepin-2-one
CID 88985010

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one (CID 138967017) is (1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one is C[C@H]1C(=O)C(C)(C)[C@H]2C=C[C@@H]1N2C.
What is the InChIKey of (1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is HBGYGGHOFUIRAW-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H17NO/c1-7-8-5-6-9(12(8)4)11(2,3)10(7)13/h5-9H,1-4H3/t7-,8+,9-/m1/s1.
What are the key properties of (1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
(1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 179.26 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 138967017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).