[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C23H24N2O6 — CID 55426953

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1cccc(CN2CCCC2=O)c1)NCC1COc2ccccc2O1
InChIInChI=1S/C23H24N2O6/c26-21(24-12-18-14-29-19-7-1-2-8-20(19)31-18)15-30-23(28)17-6-3-5-16(11-17)13-25-10-4-9-22(25)27/h1-3,5-8,11,18H,4,9-10,12-15H2,(H,24,26)
InChIKeyULVLDEIIAJMWCE-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.92
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 55426953) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID55426953
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1cccc(CN2CCCC2=O)c1)NCC1COc2ccccc2O1
InChIInChI=1S/C23H24N2O6/c26-21(24-12-18-14-29-19-7-1-2-8-20(19)31-18)15-30-23(28)17-6-3-5-16(11-17)13-25-10-4-9-22(25)27/h1-3,5-8,11,18H,4,9-10,12-15H2,(H,24,26)
InChIKeyULVLDEIIAJMWCE-UHFFFAOYSA-N
XLogP1.92
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate with MolForge

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Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7433955
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-methylbenzoate
CID 7560338
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7532708
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7433992
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7720970
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7434501
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 43043018
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7432771
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7432529

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 55426953) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate is O=C(COC(=O)c1cccc(CN2CCCC2=O)c1)NCC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is ULVLDEIIAJMWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c26-21(24-12-18-14-29-19-7-1-2-8-20(19)31-18)15-30-23(28)17-6-3-5-16(11-17)13-25-10-4-9-22(25)27/h1-3,5-8,11,18H,4,9-10,12-15H2,(H,24,26).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 424.45 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 55426953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).