1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

C14H24N2O — CID 3035104

IUPAC1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(CC=C(C)C)C2
InChIInChI=1S/C14H24N2O/c1-4-14(17)16-12-5-6-13(16)10-15(9-12)8-7-11(2)3/h7,12-13H,4-6,8-10H2,1-3H3
InChIKeyYYUARWHXAAMTTP-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.04
Rot. Bonds3

About 1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 3035104) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID3035104
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(CC=C(C)C)C2
InChIInChI=1S/C14H24N2O/c1-4-14(17)16-12-5-6-13(16)10-15(9-12)8-7-11(2)3/h7,12-13H,4-6,8-10H2,1-3H3
InChIKeyYYUARWHXAAMTTP-UHFFFAOYSA-N
XLogP2.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one with MolForge

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Related Compounds

3,8-Diazabicyclo(3.2.1)octane, 3-allyl-8-propionyl-
CID 15721
3,8-Diazabicyclo(3.2.1)octan-2-one, 8-methyl-3-(3-methyl-2-butenyl)-
CID 140903
1-[(1R,5S)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 90440167
1-[(1S,5R)-3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 117712384
1-(3-Propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 124019372
1-(3-Methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 146289750
1-[(1S,5R)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one
CID 153291292
1-(8-Tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one
CID 155794188
1-(3-Tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 155794348
1-(3-Ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 156061206
1-(8-Propan-2-yl-3,8-diazabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one
CID 156061207
1-[(1R,5S)-8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl]prop-2-en-1-one
CID 156665569

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of 1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 3035104) is 1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for 1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for 1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is CCC(=O)N1C2CCC1CN(CC=C(C)C)C2.
What is the InChIKey of 1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is YYUARWHXAAMTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-4-14(17)16-12-5-6-13(16)10-15(9-12)8-7-11(2)3/h7,12-13H,4-6,8-10H2,1-3H3.
What are the key properties of 1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 236.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylbut-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 3035104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).