(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate

C12H19NO3 — CID 162208483

IUPAC(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate
SMILESCOC(C)=O.C[C@]12C=C[C@](C)(CC(=O)C1)N2
InChIInChI=1S/C9H13NO.C3H6O2/c1-8-3-4-9(2,10-8)6-7(11)5-8;1-3(4)5-2/h3-4,10H,5-6H2,1-2H3;1-2H3/t8-,9+;
InChIKeyZSNFCNRZYSKQNH-UFIFRZAQSA-N
MW225.29 g/mol
LogP1.21
Rot. Bonds

About (1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate

(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate (PubChem CID 162208483) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate.

Molecular Properties

Compound Name(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate
PubChem CID162208483
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate
SMILESCOC(C)=O.C[C@]12C=C[C@](C)(CC(=O)C1)N2
InChIInChI=1S/C9H13NO.C3H6O2/c1-8-3-4-9(2,10-8)6-7(11)5-8;1-3(4)5-2/h3-4,10H,5-6H2,1-2H3;1-2H3/t8-,9+;
InChIKeyZSNFCNRZYSKQNH-UFIFRZAQSA-N
XLogP1.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4R,5S)-1,2,4,5-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138965518
(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 57666554
1,5-Dimethyl-3-oxo-8-aza-bicyclo[3.2.1]oct-6-ene-8-carboxylic acid methyl ester
CID 68731784

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate?
The IUPAC name of (1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate (CID 162208483) is (1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate.
What is the SMILES notation for (1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate?
The canonical SMILES for (1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate is COC(C)=O.C[C@]12C=C[C@](C)(CC(=O)C1)N2.
What is the InChIKey of (1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate?
The InChIKey is ZSNFCNRZYSKQNH-UFIFRZAQSA-N. The full InChI is InChI=1S/C9H13NO.C3H6O2/c1-8-3-4-9(2,10-8)6-7(11)5-8;1-3(4)5-2/h3-4,10H,5-6H2,1-2H3;1-2H3/t8-,9+;.
What are the key properties of (1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate?
(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate has a molecular weight of 225.29 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one;methyl acetate is sourced from PubChem (CID 162208483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).