[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C21H20N2O6 — CID 2997681

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O6/c24-19(22-16-6-7-17-18(9-16)29-13-28-17)12-27-21(26)15-8-20(25)23(11-15)10-14-4-2-1-3-5-14/h1-7,9,15H,8,10-13H2,(H,22,24)
InChIKeyITXAHCADJCTGDY-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.95
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 2997681) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID2997681
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O6/c24-19(22-16-6-7-17-18(9-16)29-13-28-17)12-27-21(26)15-8-20(25)23(11-15)10-14-4-2-1-3-5-14/h1-7,9,15H,8,10-13H2,(H,22,24)
InChIKeyITXAHCADJCTGDY-UHFFFAOYSA-N
XLogP1.95
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 2997681) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)C1CC(=O)N(Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ITXAHCADJCTGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-19(22-16-6-7-17-18(9-16)29-13-28-17)12-27-21(26)15-8-20(25)23(11-15)10-14-4-2-1-3-5-14/h1-7,9,15H,8,10-13H2,(H,22,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2997681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).