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

C13H19NO2 — CID 138964665

IUPAC(1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(=O)N1[C@H]2C=C[C@@H]1C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C13H19NO2/c1-8(15)14-9-6-7-10(14)13(4,5)11(16)12(9,2)3/h6-7,9-10H,1-5H3/t9-,10+
InChIKeyDUCOFOKDZKNYHG-AOOOYVTPSA-N
MW221.30 g/mol
LogP1.78
Rot. Bonds

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

(1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 138964665) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
PubChem CID138964665
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(=O)N1[C@H]2C=C[C@@H]1C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C13H19NO2/c1-8(15)14-9-6-7-10(14)13(4,5)11(16)12(9,2)3/h6-7,9-10H,1-5H3/t9-,10+
InChIKeyDUCOFOKDZKNYHG-AOOOYVTPSA-N
XLogP1.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl 2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 12413222
methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11138335
(1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967017
1-(8-Azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one
CID 73168728
Methyl 2-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 45094911
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
10,10-Dimethyl-1,3,4,6,7,10a-hexahydropyrido[1,2-a]azepin-2-one
CID 88985010
2,2,4,4,8-Pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 170131125
methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10537056
tert-butyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10538720
methyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11252786

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one (CID 138964665) is (1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one is CC(=O)N1[C@H]2C=C[C@@H]1C(C)(C)C(=O)C2(C)C.
What is the InChIKey of (1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is DUCOFOKDZKNYHG-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(15)14-9-6-7-10(14)13(4,5)11(16)12(9,2)3/h6-7,9-10H,1-5H3/t9-,10+.
What are the key properties of (1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 221.30 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 138964665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).