ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate

C12H15NO3 — CID 11572091

IUPACethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate
SMILESC=C1C2=CCCN(C(=O)OCC)[C@@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C12H15NO3/c1-3-15-12(14)13-6-4-5-8-7(2)10-11(16-10)9(8)13/h5,9-11H,2-4,6H2,1H3/t9-,10+,11-/m0/s1
InChIKeyHJSLRADUARHRME-AXFHLTTASA-N
MW221.26 g/mol
LogP1.48
Rot. Bonds1

About ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate

ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate (PubChem CID 11572091) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate
PubChem CID11572091
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate
SMILESC=C1C2=CCCN(C(=O)OCC)[C@@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C12H15NO3/c1-3-15-12(14)13-6-4-5-8-7(2)10-11(16-10)9(8)13/h5,9-11H,2-4,6H2,1H3/t9-,10+,11-/m0/s1
InChIKeyHJSLRADUARHRME-AXFHLTTASA-N
XLogP1.48
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate (CID 11572091) is ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate is C=C1C2=CCCN(C(=O)OCC)[C@@H]2[C@@H]2O[C@H]12.
What is the InChIKey of ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate?
The InChIKey is HJSLRADUARHRME-AXFHLTTASA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-15-12(14)13-6-4-5-8-7(2)10-11(16-10)9(8)13/h5,9-11H,2-4,6H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate?
ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-5-methylidene-3-oxa-10-azatricyclo[4.4.0.02,4]dec-6-ene-10-carboxylate is sourced from PubChem (CID 11572091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).