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

C12H20N2O — CID 15721

IUPAC1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESC=CCN1CC2CCC(C1)N2C(=O)CC
InChIInChI=1S/C12H20N2O/c1-3-7-13-8-10-5-6-11(9-13)14(10)12(15)4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyINPYZYGYRQOSMA-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.26
Rot. Bonds3

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

1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one (PubChem CID 15721) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one
PubChem CID15721
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESC=CCN1CC2CCC(C1)N2C(=O)CC
InChIInChI=1S/C12H20N2O/c1-3-7-13-8-10-5-6-11(9-13)14(10)12(15)4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyINPYZYGYRQOSMA-UHFFFAOYSA-N
XLogP1.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-Acetyl-3-methyl-3,8-diazabicyclo(3.2.1)octane
CID 45835
3,8-Diazabicyclo(3.2.1)octane, 3-methyl-8-propionyl-
CID 115601
8-Methyl-3-propionyl-3,8-diazabicyclo(3.2.1)octane
CID 115602
3-Isopropyl-8-propionyl-3,8-diazabicyclo(3.2.1)octane
CID 3050913
3-Butyl-8-propionyl-3,8-diazabicyclo(3.2.1)octane
CID 46301
3,8-Diazabicyclo(3.2.1)octane, 3,8-dipropionyl-
CID 115438
3-Ethyl-8-propionyl-3,8-diazabicyclo(3.2.1)octane
CID 115441
3,8-Diazabicyclo(3.2.1)octane, 3-(2-(diethylamino)ethyl)-8-propionyl-
CID 115445
3,8-Diazabicyclo(3.2.1)octane, 3-(2-methyl-2-butenyl)-8-propionyl-
CID 3035104
3,8-Diazabicyclo(3.2.1)octane, 8-propionyl-3-propyl-
CID 3050915
1-(3-Propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone
CID 124186709
1-(8-Ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethanone
CID 45119365

Frequently Asked Questions

What is the IUPAC name of 1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one?
The IUPAC name of 1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one (CID 15721) is 1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one.
What is the SMILES notation for 1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one?
The canonical SMILES for 1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one is C=CCN1CC2CCC(C1)N2C(=O)CC.
What is the InChIKey of 1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one?
The InChIKey is INPYZYGYRQOSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-7-13-8-10-5-6-11(9-13)14(10)12(15)4-2/h3,10-11H,1,4-9H2,2H3.
What are the key properties of 1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one?
1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one has a molecular weight of 208.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-2-enyl-3,8-diazabicyclo[3.2.1]octan-8-yl)propan-1-one is sourced from PubChem (CID 15721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).