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

C13H13NO3 — CID 10513688

IUPACmethyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
SMILESCOC(=O)C1OC(c2ccccc2)=NC12CC2
InChIInChI=1S/C13H13NO3/c1-16-12(15)10-13(7-8-13)14-11(17-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyINTFWTNWHFPCQZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.54
Rot. Bonds2

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

methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate (PubChem CID 10513688) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
PubChem CID10513688
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
SMILESCOC(=O)C1OC(c2ccccc2)=NC12CC2
InChIInChI=1S/C13H13NO3/c1-16-12(15)10-13(7-8-13)14-11(17-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyINTFWTNWHFPCQZ-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Phenyl-5-oxa-7-azaspiro[2.4]hept-6-en-4-one
CID 504604
5-(3-Chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
CID 6620963
4,5-Dihydro-4,4-dimethyl-2-phenyl-1,3-oxazin-6-one
CID 569617
4,4-Dimethyl-2-phenyl-1,3-oxazol-5(4H)-one
CID 352906
5-Methyl-2-phenyl-1,3-oxazol-4-one
CID 11788573
2-Phenyl-4,4-bis(prop-2-enyl)-1,3-oxazol-5-one
CID 11851035
4-Hydroxy-2-phenyl-4-trifluoromethyl-4,5-dihydro-oxazole-5-carboxylic acid ethyl ester
CID 67536582
2-(2,6-difluorophenyl)-4,4-dimethyl-5H-1,3-oxazole-5-carbaldehyde
CID 174767124
4,5-Dimethyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid, methyl ester
CID 599894
5-(2-Methylpropyl)-2-phenyl-1,3-oxazol-4-one
CID 11447269
methyl (4S,5S)-5-ethenyl-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 12967753
(2-Phenyl-4,5-dihydro-1,3-oxazol-5-yl)methyl acetate
CID 24976673

Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The IUPAC name of methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate (CID 10513688) is methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate.
What is the SMILES notation for methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The canonical SMILES for methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate is COC(=O)C1OC(c2ccccc2)=NC12CC2.
What is the InChIKey of methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The InChIKey is INTFWTNWHFPCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-16-12(15)10-13(7-8-13)14-11(17-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate is sourced from PubChem (CID 10513688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).