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

C18H19N3O4 — CID 57290403

IUPAC4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid
SMILESN#Cc1ccc(C2=CC3(CCN(C(=O)CCC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C18H19N3O4/c19-12-13-1-3-14(4-2-13)15-11-18(25-20-15)7-9-21(10-8-18)16(22)5-6-17(23)24/h1-4,11,20H,5-10H2,(H,23,24)
InChIKeyYXKUAYBXDNOKAY-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.66
Rot. Bonds4

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

4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid (PubChem CID 57290403) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid
PubChem CID57290403
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid
SMILESN#Cc1ccc(C2=CC3(CCN(C(=O)CCC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C18H19N3O4/c19-12-13-1-3-14(4-2-13)15-11-18(25-20-15)7-9-21(10-8-18)16(22)5-6-17(23)24/h1-4,11,20H,5-10H2,(H,23,24)
InChIKeyYXKUAYBXDNOKAY-UHFFFAOYSA-N
XLogP1.66
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[3-(4-Cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-oxopentanoic acid
CID 57045724
4-[3-(4-Carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid
CID 57131599
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
4-[3-(4-Cyanophenyl)-1-oxa-2,56-diazaspiro[4.53]octapentacont-3-en-56-yl]-4-oxobutanoic acid
CID 90746397
Ethyl 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]butanoate
CID 90903933

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid (CID 57290403) is 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid is N#Cc1ccc(C2=CC3(CCN(C(=O)CCC(=O)O)CC3)ON2)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid?
The InChIKey is YXKUAYBXDNOKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c19-12-13-1-3-14(4-2-13)15-11-18(25-20-15)7-9-21(10-8-18)16(22)5-6-17(23)24/h1-4,11,20H,5-10H2,(H,23,24).
What are the key properties of 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid?
4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid has a molecular weight of 341.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid is sourced from PubChem (CID 57290403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).