methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate

C13H13NO3 — CID 134859988

IUPACmethyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate
SMILESCOC(=O)C1ON=C(c2ccccc2)C12CC2
InChIInChI=1S/C13H13NO3/c1-16-12(15)11-13(7-8-13)10(14-17-11)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKeyPISRMJKXXCJCCG-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.74
Rot. Bonds2

About methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate

methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate (PubChem CID 134859988) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate
PubChem CID134859988
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate
SMILESCOC(=O)C1ON=C(c2ccccc2)C12CC2
InChIInChI=1S/C13H13NO3/c1-16-12(15)11-13(7-8-13)10(14-17-11)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKeyPISRMJKXXCJCCG-UHFFFAOYSA-N
XLogP1.74
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate?
The IUPAC name of methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate (CID 134859988) is methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate.
What is the SMILES notation for methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate?
The canonical SMILES for methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate is COC(=O)C1ON=C(c2ccccc2)C12CC2.
What is the InChIKey of methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate?
The InChIKey is PISRMJKXXCJCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-16-12(15)11-13(7-8-13)10(14-17-11)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3.
What are the key properties of methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate?
methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate is sourced from PubChem (CID 134859988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).