(E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one

C12H19NO2 — CID 172577029

IUPAC(E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one
SMILESCCC(=O)/C=C/C(C)N1CC2C[C@H]1CO2
InChIInChI=1S/C12H19NO2/c1-3-11(14)5-4-9(2)13-7-12-6-10(13)8-15-12/h4-5,9-10,12H,3,6-8H2,1-2H3/b5-4+/t9?,10-,12?/m0/s1
InChIKeyWWCMWOWCLUMCPM-DVSBYXDOSA-N
MW209.29 g/mol
LogP1.38
Rot. Bonds4

About (E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one

(E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one (PubChem CID 172577029) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one
PubChem CID172577029
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one
SMILESCCC(=O)/C=C/C(C)N1CC2C[C@H]1CO2
InChIInChI=1S/C12H19NO2/c1-3-11(14)5-4-9(2)13-7-12-6-10(13)8-15-12/h4-5,9-10,12H,3,6-8H2,1-2H3/b5-4+/t9?,10-,12?/m0/s1
InChIKeyWWCMWOWCLUMCPM-DVSBYXDOSA-N
XLogP1.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.38
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)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one?
The IUPAC name of (E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one (CID 172577029) is (E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one.
What is the SMILES notation for (E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one?
The canonical SMILES for (E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one is CCC(=O)/C=C/C(C)N1CC2C[C@H]1CO2.
What is the InChIKey of (E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one?
The InChIKey is WWCMWOWCLUMCPM-DVSBYXDOSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-11(14)5-4-9(2)13-7-12-6-10(13)8-15-12/h4-5,9-10,12H,3,6-8H2,1-2H3/b5-4+/t9?,10-,12?/m0/s1.
What are the key properties of (E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one?
(E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one has a molecular weight of 209.29 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]hept-4-en-3-one is sourced from PubChem (CID 172577029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).