(E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one

C13H21NO2 — CID 171828475

IUPAC(E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one
SMILESCCCC(=O)/C=C/CN1CC2CCC(C1)O2
InChIInChI=1S/C13H21NO2/c1-2-4-11(15)5-3-8-14-9-12-6-7-13(10-14)16-12/h3,5,12-13H,2,4,6-10H2,1H3/b5-3+
InChIKeyUCDXGGVRJFKDNW-HWKANZROSA-N
MW223.32 g/mol
LogP1.77
Rot. Bonds5

About (E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one

(E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one (PubChem CID 171828475) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one.

Molecular Properties

Compound Name(E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one
PubChem CID171828475
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one
SMILESCCCC(=O)/C=C/CN1CC2CCC(C1)O2
InChIInChI=1S/C13H21NO2/c1-2-4-11(15)5-3-8-14-9-12-6-7-13(10-14)16-12/h3,5,12-13H,2,4,6-10H2,1H3/b5-3+
InChIKeyUCDXGGVRJFKDNW-HWKANZROSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one?
The IUPAC name of (E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one (CID 171828475) is (E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one.
What is the SMILES notation for (E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one?
The canonical SMILES for (E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one is CCCC(=O)/C=C/CN1CC2CCC(C1)O2.
What is the InChIKey of (E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one?
The InChIKey is UCDXGGVRJFKDNW-HWKANZROSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-4-11(15)5-3-8-14-9-12-6-7-13(10-14)16-12/h3,5,12-13H,2,4,6-10H2,1H3/b5-3+.
What are the key properties of (E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one?
(E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one has a molecular weight of 223.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hept-2-en-4-one is sourced from PubChem (CID 171828475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).