1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium

C14H17N2O4+ — CID 2242855

IUPAC1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCCN1C(=O)C[C@H]([NH2+]Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C14H16N2O4/c1-2-16-13(17)6-10(14(16)18)15-7-9-3-4-11-12(5-9)20-8-19-11/h3-5,10,15H,2,6-8H2,1H3/p+1/t10-/m0/s1
InChIKeyREPRPNKAUBDOTB-JTQLQIEISA-O
MW277.30 g/mol
LogP-0.37
Rot. Bonds4

About 1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium

1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 2242855) has the molecular formula C14H17N2O4+ and a molecular weight of 277.30 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID2242855
Molecular FormulaC14H17N2O4+
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCCN1C(=O)C[C@H]([NH2+]Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C14H16N2O4/c1-2-16-13(17)6-10(14(16)18)15-7-9-3-4-11-12(5-9)20-8-19-11/h3-5,10,15H,2,6-8H2,1H3/p+1/t10-/m0/s1
InChIKeyREPRPNKAUBDOTB-JTQLQIEISA-O
XLogP-0.37
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium
CID 2243481
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 6925133
1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium
CID 4745321
3-[4-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 5302084
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 6937604
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
1,3-benzodioxol-5-ylmethyl-(1-propylpiperidin-1-ium-4-yl)azanium
CID 7445965
1,3-benzodioxol-5-ylmethyl-[(1S,2S)-2-methoxycyclohexyl]azanium
CID 7448667
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
4-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 5181338

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium (CID 2242855) is 1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium is CCN1C(=O)C[C@H]([NH2+]Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is REPRPNKAUBDOTB-JTQLQIEISA-O. The full InChI is InChI=1S/C14H16N2O4/c1-2-16-13(17)6-10(14(16)18)15-7-9-3-4-11-12(5-9)20-8-19-11/h3-5,10,15H,2,6-8H2,1H3/p+1/t10-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium?
1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 277.30 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 2242855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).