4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

C16H16N2O6 — CID 6914905

IUPAC4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESO=C(CC([NH2+]Cc1ccco1)C(=O)[O-])Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O6/c19-15(18-10-3-4-13-14(6-10)24-9-23-13)7-12(16(20)21)17-8-11-2-1-5-22-11/h1-6,12,17H,7-9H2,(H,18,19)(H,20,21)
InChIKeyXUEYOXYCQQMYQC-UHFFFAOYSA-N
MW332.31 g/mol
LogP-0.78
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (PubChem CID 6914905) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
PubChem CID6914905
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESO=C(CC([NH2+]Cc1ccco1)C(=O)[O-])Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O6/c19-15(18-10-3-4-13-14(6-10)24-9-23-13)7-12(16(20)21)17-8-11-2-1-5-22-11/h1-6,12,17H,7-9H2,(H,18,19)(H,20,21)
InChIKeyXUEYOXYCQQMYQC-UHFFFAOYSA-N
XLogP-0.78
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)acetamide
CID 110690742
N-(1,3-benzodioxol-5-yl)-2-[bis(furan-2-ylmethyl)amino]acetamide
CID 8840907
N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8918206
N-(1,3-benzodioxol-5-yl)-3-[furan-2-ylmethyl(methylsulfonyl)amino]propanamide
CID 113138579
2-(1,3-benzodioxol-5-ylamino)-N-(furan-2-ylmethyl)acetamide
CID 108996348
(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7320147
N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide
CID 108956702
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid
CID 35526882
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-4-(furan-2-ylmethylsulfanylmethyl)piperidine-1-carboxamide
CID 71801121
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)oxamide
CID 3154022

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (CID 6914905) is 4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is O=C(CC([NH2+]Cc1ccco1)C(=O)[O-])Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The InChIKey is XUEYOXYCQQMYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-15(18-10-3-4-13-14(6-10)24-9-23-13)7-12(16(20)21)17-8-11-2-1-5-22-11/h1-6,12,17H,7-9H2,(H,18,19)(H,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate has a molecular weight of 332.31 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 6914905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).