1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one

C19H25NO — CID 171938309

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H25NO/c1-14(2)10-19(21)16-11-17-8-9-18(12-16)20(17)13-15-6-4-3-5-7-15/h3-7,10,16-18H,8-9,11-13H2,1-2H3
InChIKeyRQGNIFLKPPEIFV-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.96
Rot. Bonds4

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one (PubChem CID 171938309) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one
PubChem CID171938309
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C19H25NO/c1-14(2)10-19(21)16-11-17-8-9-18(12-16)20(17)13-15-6-4-3-5-7-15/h3-7,10,16-18H,8-9,11-13H2,1-2H3
InChIKeyRQGNIFLKPPEIFV-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylprop-2-en-1-one
CID 171938910
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylhydroxylamine
CID 143720504
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one
CID 171938575
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947798
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
CID 171947623
9-benzyl-N-methoxy-N-methyl-9-azabicyclo[3.3.1]nonane-3-carboxamide
CID 171950969
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid;hydrochloride
CID 70510965
benzyl 7-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride
CID 14762758

Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one (CID 171938309) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one?
The InChIKey is RQGNIFLKPPEIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO/c1-14(2)10-19(21)16-11-17-8-9-18(12-16)20(17)13-15-6-4-3-5-7-15/h3-7,10,16-18H,8-9,11-13H2,1-2H3.
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one has a molecular weight of 283.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 171938309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).