[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate

C21H27NO5 — CID 89135523

IUPAC[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate
SMILESCOC1CCC2(CC1)NCOC(c1cc(C)ccc1C)=C2OC(=O)C1CO1
InChIInChI=1S/C21H27NO5/c1-13-4-5-14(2)16(10-13)18-19(27-20(23)17-11-25-17)21(22-12-26-18)8-6-15(24-3)7-9-21/h4-5,10,15,17,22H,6-9,11-12H2,1-3H3
InChIKeyWMRMJTRJSBKQEV-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.82
Rot. Bonds4

About [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate

[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate (PubChem CID 89135523) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate
PubChem CID89135523
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate
SMILESCOC1CCC2(CC1)NCOC(c1cc(C)ccc1C)=C2OC(=O)C1CO1
InChIInChI=1S/C21H27NO5/c1-13-4-5-14(2)16(10-13)18-19(27-20(23)17-11-25-17)21(22-12-26-18)8-6-15(24-3)7-9-21/h4-5,10,15,17,22H,6-9,11-12H2,1-3H3
InChIKeyWMRMJTRJSBKQEV-UHFFFAOYSA-N
XLogP2.82
TPSA69.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate?
The IUPAC name of [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate (CID 89135523) is [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate.
What is the SMILES notation for [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate?
The canonical SMILES for [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate is COC1CCC2(CC1)NCOC(c1cc(C)ccc1C)=C2OC(=O)C1CO1.
What is the InChIKey of [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate?
The InChIKey is WMRMJTRJSBKQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-13-4-5-14(2)16(10-13)18-19(27-20(23)17-11-25-17)21(22-12-26-18)8-6-15(24-3)7-9-21/h4-5,10,15,17,22H,6-9,11-12H2,1-3H3.
What are the key properties of [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate?
[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] oxirane-2-carboxylate is sourced from PubChem (CID 89135523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).