[2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C23H19NO7 — CID 41123905

IUPAC[2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1cc2ccccc2o1
InChIInChI=1S/C23H19NO7/c25-17(20-9-14-3-1-2-4-18(14)31-20)13-30-23(27)15-10-22(26)24(12-15)16-5-6-19-21(11-16)29-8-7-28-19/h1-6,9,11,15H,7-8,10,12-13H2/t15-/m0/s1
InChIKeyPSPLIJDWCLVEIQ-HNNXBMFYSA-N
MW421.41 g/mol
LogP2.98
Rot. Bonds5

About [2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

[2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 41123905) has the molecular formula C23H19NO7 and a molecular weight of 421.41 g/mol. Its IUPAC name is [2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID41123905
Molecular FormulaC23H19NO7
Molecular Weight421.41 g/mol
Exact Mass421.12
IUPAC Name[2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1cc2ccccc2o1
InChIInChI=1S/C23H19NO7/c25-17(20-9-14-3-1-2-4-18(14)31-20)13-30-23(27)15-10-22(26)24(12-15)16-5-6-19-21(11-16)29-8-7-28-19/h1-6,9,11,15H,7-8,10,12-13H2/t15-/m0/s1
InChIKeyPSPLIJDWCLVEIQ-HNNXBMFYSA-N
XLogP2.98
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-fluorophenyl)methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 8961518
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 92830207
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 30826799
(2-oxochromen-7-yl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 8921162
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 2112928
1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7913319
N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide
CID 7564205
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 25345351
(3-methylphenyl) (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7741197
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16583548

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 41123905) is [2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1cc2ccccc2o1.
What is the InChIKey of [2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PSPLIJDWCLVEIQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19NO7/c25-17(20-9-14-3-1-2-4-18(14)31-20)13-30-23(27)15-10-22(26)24(12-15)16-5-6-19-21(11-16)29-8-7-28-19/h1-6,9,11,15H,7-8,10,12-13H2/t15-/m0/s1.
What are the key properties of [2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
[2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-yl)-2-oxoethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41123905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).