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

C18H21N3O3 — CID 57319662

IUPACmethyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate
SMILESCOC(=O)CCN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1
InChIInChI=1S/C18H21N3O3/c1-23-17(22)6-9-21-10-7-18(8-11-21)12-16(20-24-18)15-4-2-14(13-19)3-5-15/h2-5,12,20H,6-11H2,1H3
InChIKeyRCUSLGIDZODMEB-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.83
Rot. Bonds4

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

methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate (PubChem CID 57319662) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate
PubChem CID57319662
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate
SMILESCOC(=O)CCN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1
InChIInChI=1S/C18H21N3O3/c1-23-17(22)6-9-21-10-7-18(8-11-21)12-16(20-24-18)15-4-2-14(13-19)3-5-15/h2-5,12,20H,6-11H2,1H3
InChIKeyRCUSLGIDZODMEB-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 methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate with MolForge

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Related Compounds

Ethyl 5-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]pentanoate
CID 57145635
Ethyl 2-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate
CID 57194032
Tert-butyl 3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 57249161
Ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate
CID 57252920
4-[3-(4-Cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid
CID 57290403
Ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate
CID 90903933
Tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91071216
Tert-butyl (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) carbonate
CID 91265737
3-(4-Methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylic acid
CID 91492727
5(2H)-Isoxazolone, 3-(4-methylphenyl)-4-(1-piperidinylmethyl)-
CID 12317642
5(2H)-Isoxazolone, 3-(4-methylphenyl)-4-(4-morpholinylmethyl)-
CID 12317644

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate?
The IUPAC name of methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate (CID 57319662) is methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate?
The canonical SMILES for methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate is COC(=O)CCN1CCC2(C=C(c3ccc(C#N)cc3)NO2)CC1.
What is the InChIKey of methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate?
The InChIKey is RCUSLGIDZODMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-23-17(22)6-9-21-10-7-18(8-11-21)12-16(20-24-18)15-4-2-14(13-19)3-5-15/h2-5,12,20H,6-11H2,1H3.
What are the key properties of methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate?
methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate 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 methyl 3-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]propanoate is sourced from PubChem (CID 57319662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).