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

C13H13NO3 — CID 134841609

IUPACmethyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)=NOC12CC2
InChIInChI=1S/C13H13NO3/c1-16-12(15)10-11(9-5-3-2-4-6-9)14-17-13(10)7-8-13/h2-6,10H,7-8H2,1H3
InChIKeyVUELSDZVFSVNIW-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.74
Rot. Bonds2

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

methyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate (PubChem CID 134841609) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate
PubChem CID134841609
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)=NOC12CC2
InChIInChI=1S/C13H13NO3/c1-16-12(15)10-11(9-5-3-2-4-6-9)14-17-13(10)7-8-13/h2-6,10H,7-8H2,1H3
InChIKeyVUELSDZVFSVNIW-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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Related Compounds

Zenuzolac
CID 10798271
3-Phenyl-5-isoxazolone
CID 70641
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(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
3-Phenyl-4,4-dimethyl-isoxazol-5(4H)-one
CID 583156
dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate
CID 102157796
5(4H)-isoxazolone, 4-methyl-3-phenyl-
CID 576161
3-(4-Methylphenyl)-5(4H)-isoxazolone
CID 600231
Methyl 3-[4-(trifluoromethyl)phenyl]-5-(4-methoxy-4-methylpentyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 129839514
Methyl 5-[(1e)-prop-1-en-1-yl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 129839565
4-Fluoro-4-methyl-3-phenyl-1,2-oxazol-5-one
CID 176438625
4-Fluoro-3-phenyl-4-prop-2-enyl-1,2-oxazol-5-one
CID 176438632

Frequently Asked Questions

What is the IUPAC name of methyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate?
The IUPAC name of methyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate (CID 134841609) is methyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate.
What is the SMILES notation for methyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate?
The canonical SMILES for methyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate is COC(=O)C1C(c2ccccc2)=NOC12CC2.
What is the InChIKey of methyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate?
The InChIKey is VUELSDZVFSVNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-16-12(15)10-11(9-5-3-2-4-6-9)14-17-13(10)7-8-13/h2-6,10H,7-8H2,1H3.
What are the key properties of methyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate?
methyl 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-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 6-phenyl-4-oxa-5-azaspiro[2.4]hept-5-ene-7-carboxylate is sourced from PubChem (CID 134841609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).