ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate

C20H25N3O3 — CID 90903933

IUPACethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate
SMILESCCOC(=O)CCCN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1
InChIInChI=1S/C20H25N3O3/c1-2-25-19(24)4-3-11-23-12-9-20(10-13-23)14-18(22-26-20)17-7-5-16(15-21)6-8-17/h5-8,14,22H,2-4,9-13H2,1H3
InChIKeyLGRGLQQLSWGQEX-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.61
Rot. Bonds6

About ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate

ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate (PubChem CID 90903933) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate
PubChem CID90903933
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate
SMILESCCOC(=O)CCCN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1
InChIInChI=1S/C20H25N3O3/c1-2-25-19(24)4-3-11-23-12-9-20(10-13-23)14-18(22-26-20)17-7-5-16(15-21)6-8-17/h5-8,14,22H,2-4,9-13H2,1H3
InChIKeyLGRGLQQLSWGQEX-UHFFFAOYSA-N
XLogP2.61
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate?
The IUPAC name of ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate (CID 90903933) is ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate?
The canonical SMILES for ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate is CCOC(=O)CCCN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1.
What is the InChIKey of ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate?
The InChIKey is LGRGLQQLSWGQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-25-19(24)4-3-11-23-12-9-20(10-13-23)14-18(22-26-20)17-7-5-16(15-21)6-8-17/h5-8,14,22H,2-4,9-13H2,1H3.
What are the key properties of ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate?
ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate has a molecular weight of 355.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate is sourced from PubChem (CID 90903933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).