1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one

C9H14N2O — CID 153292491

IUPAC1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1CNC2
InChIInChI=1S/C9H14N2O/c1-2-9(12)11-7-3-4-8(11)6-10-5-7/h2,7-8,10H,1,3-6H2
InChIKeyYJDRPGUHKBTTCS-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.14
Rot. Bonds1

About 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one

1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one (PubChem CID 153292491) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
PubChem CID153292491
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1CNC2
InChIInChI=1S/C9H14N2O/c1-2-9(12)11-7-3-4-8(11)6-10-5-7/h2,7-8,10H,1,3-6H2
InChIKeyYJDRPGUHKBTTCS-UHFFFAOYSA-N
XLogP0.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 177023314
1-[(1R,4S)-2-ethenylidene-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
CID 90471187
3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 69144531
1-[(4S)-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 177023986
3,8-diazabicyclo[3.2.1]octan-8-yl(piperidin-1-yl)methanone
CID 175882005
3,8-diazabicyclo[3.2.1]octan-8-yl-(4,4-difluorocyclohexyl)methanone
CID 145332295
3,8-diazabicyclo[3.2.1]octan-8-yl-(3,3-difluorocyclobutyl)methanone
CID 129269962
3,8-diazabicyclo[3.2.1]octan-8-ylphosphane
CID 167294099
1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone
CID 59172058
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone
CID 163646234
3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 142316652

Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one (CID 153292491) is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one is C=CC(=O)N1C2CCC1CNC2.
What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The InChIKey is YJDRPGUHKBTTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-9(12)11-7-3-4-8(11)6-10-5-7/h2,7-8,10H,1,3-6H2.
What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one is sourced from PubChem (CID 153292491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).