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

C18H21N3O3 — CID 57194032

IUPACethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate
SMILESCCOC(=O)CN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1
InChIInChI=1S/C18H21N3O3/c1-2-23-17(22)13-21-9-7-18(8-10-21)11-16(20-24-18)15-5-3-14(12-19)4-6-15/h3-6,11,20H,2,7-10,13H2,1H3
InChIKeyNVXNOXLJTGBFGU-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.83
Rot. Bonds4

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

ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate (PubChem CID 57194032) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate
PubChem CID57194032
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate
SMILESCCOC(=O)CN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1
InChIInChI=1S/C18H21N3O3/c1-2-23-17(22)13-21-9-7-18(8-10-21)11-16(20-24-18)15-5-3-14(12-19)4-6-15/h3-6,11,20H,2,7-10,13H2,1H3
InChIKeyNVXNOXLJTGBFGU-UHFFFAOYSA-N
XLogP1.83
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate with MolForge

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Related Compounds

Ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate
CID 57020882
Ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate
CID 57145635
4-[[3-(4-Methylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]morpholine
CID 57183799
Tert-butyl 3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 57249161
Methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate
CID 57319662
tert-butyl N-(4-cyanobenzyl)-N-(2-methoxyethyl)glycinate
CID 66678163
Ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate
CID 90903933
5(2H)-Isoxazolone, 3-(4-methylphenyl)-4-(4-morpholinylmethyl)-
CID 12317644

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate (CID 57194032) is ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate is CCOC(=O)CN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1.
What is the InChIKey of ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate?
The InChIKey is NVXNOXLJTGBFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-23-17(22)13-21-9-7-18(8-10-21)11-16(20-24-18)15-5-3-14(12-19)4-6-15/h3-6,11,20H,2,7-10,13H2,1H3.
What are the key properties of ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate?
ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate has a molecular weight of 327.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate is sourced from PubChem (CID 57194032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).