1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one

C13H21NO — CID 123414783

IUPAC1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one
SMILESC=CC1CC2C(C)C2N1C(=O)CC(C)C
InChIInChI=1S/C13H21NO/c1-5-10-7-11-9(4)13(11)14(10)12(15)6-8(2)3/h5,8-11,13H,1,6-7H2,2-4H3
InChIKeyOOTKVCIYSKBZQO-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.45
Rot. Bonds3

About 1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one

1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one (PubChem CID 123414783) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one
PubChem CID123414783
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one
SMILESC=CC1CC2C(C)C2N1C(=O)CC(C)C
InChIInChI=1S/C13H21NO/c1-5-10-7-11-9(4)13(11)14(10)12(15)6-8(2)3/h5,8-11,13H,1,6-7H2,2-4H3
InChIKeyOOTKVCIYSKBZQO-UHFFFAOYSA-N
XLogP2.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one
CID 11830334
1-[(2R,3R)-2-ethenyl-3-ethylpiperidin-1-yl]propan-1-one
CID 134872032
1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 152853615
4-methyl-3-[(2E,6Z)-nona-2,6-dienyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 70997529
2-Cyclopropyl-1-(2-ethenylpyrrolidin-1-yl)ethanone
CID 123140769
1-(2-Ethenyl-4-ethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 123446309
1-(2-Ethenyl-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 123460857
1-(3-Ethenyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one
CID 123576410
1-(2-Ethenyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutan-1-one
CID 123665743
1-(2-Ethenylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 123838917
1-(3-Ethenyl-5,6-dimethyl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one
CID 123885167
1-[(2S,5R)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 134421532

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one (CID 123414783) is 1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one is C=CC1CC2C(C)C2N1C(=O)CC(C)C.
What is the InChIKey of 1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one?
The InChIKey is OOTKVCIYSKBZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-10-7-11-9(4)13(11)14(10)12(15)6-8(2)3/h5,8-11,13H,1,6-7H2,2-4H3.
What are the key properties of 1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one?
1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyl-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 123414783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).