methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate

C17H18N2O3 — CID 9114611

IUPACmethyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCOC(=O)C1=NOC2(CCC(C#N)(c3ccccc3)CC2)C1
InChIInChI=1S/C17H18N2O3/c1-21-15(20)14-11-17(22-19-14)9-7-16(12-18,8-10-17)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyYNNNFBUIFRUEBC-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.71
Rot. Bonds2

About methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate

methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate (PubChem CID 9114611) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate
PubChem CID9114611
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namemethyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCOC(=O)C1=NOC2(CCC(C#N)(c3ccccc3)CC2)C1
InChIInChI=1S/C17H18N2O3/c1-21-15(20)14-11-17(22-19-14)9-7-16(12-18,8-10-17)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyYNNNFBUIFRUEBC-UHFFFAOYSA-N
XLogP2.71
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
The IUPAC name of methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate (CID 9114611) is methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate.
What is the SMILES notation for methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
The canonical SMILES for methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate is COC(=O)C1=NOC2(CCC(C#N)(c3ccccc3)CC2)C1.
What is the InChIKey of methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
The InChIKey is YNNNFBUIFRUEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-21-15(20)14-11-17(22-19-14)9-7-16(12-18,8-10-17)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3.
What are the key properties of methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate is sourced from PubChem (CID 9114611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).