ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate

C12H17NO4 — CID 123209711

IUPACethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate
SMILESCCOC(=O)CC=C1C2N1C(=O)OCC2(C)C
InChIInChI=1S/C12H17NO4/c1-4-16-9(14)6-5-8-10-12(2,3)7-17-11(15)13(8)10/h5,10H,4,6-7H2,1-3H3
InChIKeyCELSUROERXNMJR-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.68
Rot. Bonds3

About ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate

ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate (PubChem CID 123209711) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate.

Molecular Properties

Compound Nameethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate
PubChem CID123209711
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate
SMILESCCOC(=O)CC=C1C2N1C(=O)OCC2(C)C
InChIInChI=1S/C12H17NO4/c1-4-16-9(14)6-5-8-10-12(2,3)7-17-11(15)13(8)10/h5,10H,4,6-7H2,1-3H3
InChIKeyCELSUROERXNMJR-UHFFFAOYSA-N
XLogP1.68
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate?
The IUPAC name of ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate (CID 123209711) is ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate.
What is the SMILES notation for ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate?
The canonical SMILES for ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate is CCOC(=O)CC=C1C2N1C(=O)OCC2(C)C.
What is the InChIKey of ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate?
The InChIKey is CELSUROERXNMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-16-9(14)6-5-8-10-12(2,3)7-17-11(15)13(8)10/h5,10H,4,6-7H2,1-3H3.
What are the key properties of ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate?
ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate has a molecular weight of 239.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,5-dimethyl-2-oxo-3-oxa-1-azabicyclo[4.1.0]heptan-7-ylidene)propanoate is sourced from PubChem (CID 123209711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).