ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate

C17H20ClNO3 — CID 89157050

IUPACethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)=NOC12CCCCC2
InChIInChI=1S/C17H20ClNO3/c1-2-21-16(20)14-15(12-6-8-13(18)9-7-12)19-22-17(14)10-4-3-5-11-17/h6-9,14H,2-5,10-11H2,1H3
InChIKeyIABYGFWRSNIZQQ-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.96
Rot. Bonds3

About ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate

ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate (PubChem CID 89157050) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate
PubChem CID89157050
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Nameethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)=NOC12CCCCC2
InChIInChI=1S/C17H20ClNO3/c1-2-21-16(20)14-15(12-6-8-13(18)9-7-12)19-22-17(14)10-4-3-5-11-17/h6-9,14H,2-5,10-11H2,1H3
InChIKeyIABYGFWRSNIZQQ-UHFFFAOYSA-N
XLogP3.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate (CID 89157050) is ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate is CCOC(=O)C1C(c2ccc(Cl)cc2)=NOC12CCCCC2.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate?
The InChIKey is IABYGFWRSNIZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-2-21-16(20)14-15(12-6-8-13(18)9-7-12)19-22-17(14)10-4-3-5-11-17/h6-9,14H,2-5,10-11H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate?
ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate has a molecular weight of 321.80 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate is sourced from PubChem (CID 89157050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).