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

C18H22N4O4 — CID 57131599

IUPAC4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=CC3(CCN(C(=O)CCC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C18H22N4O4/c19-17(20)13-3-1-12(2-4-13)14-11-18(26-21-14)7-9-22(10-8-18)15(23)5-6-16(24)25/h1-4,11,21H,5-10H2,(H3,19,20)(H,24,25)
InChIKeyNUWYJUJIVSSWTD-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.07
Rot. Bonds5

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

4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid (PubChem CID 57131599) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid
PubChem CID57131599
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=CC3(CCN(C(=O)CCC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C18H22N4O4/c19-17(20)13-3-1-12(2-4-13)14-11-18(26-21-14)7-9-22(10-8-18)15(23)5-6-16(24)25/h1-4,11,21H,5-10H2,(H3,19,20)(H,24,25)
InChIKeyNUWYJUJIVSSWTD-UHFFFAOYSA-N
XLogP1.07
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid (CID 57131599) is 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(C2=CC3(CCN(C(=O)CCC(=O)O)CC3)ON2)cc1.
What is the InChIKey of 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid?
The InChIKey is NUWYJUJIVSSWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c19-17(20)13-3-1-12(2-4-13)14-11-18(26-21-14)7-9-22(10-8-18)15(23)5-6-16(24)25/h1-4,11,21H,5-10H2,(H3,19,20)(H,24,25).
What are the key properties of 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid?
4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid has a molecular weight of 358.40 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-4-oxobutanoic acid is sourced from PubChem (CID 57131599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).