[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate

C25H28N2O6 — CID 55314184

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
SMILESCc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C25H28N2O6/c1-16-10-17(2)12-19(11-16)25(30)26-14-24(29)33-15-23(28)27-7-3-4-20(27)18-5-6-21-22(13-18)32-9-8-31-21/h5-6,10-13,20H,3-4,7-9,14-15H2,1-2H3,(H,26,30)
InChIKeyXSJONPTXTVMOLM-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.71
Rot. Bonds6

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate (PubChem CID 55314184) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
PubChem CID55314184
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
SMILESCc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C25H28N2O6/c1-16-10-17(2)12-19(11-16)25(30)26-14-24(29)33-15-23(28)27-7-3-4-20(27)18-5-6-21-22(13-18)32-9-8-31-21/h5-6,10-13,20H,3-4,7-9,14-15H2,1-2H3,(H,26,30)
InChIKeyXSJONPTXTVMOLM-UHFFFAOYSA-N
XLogP2.71
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
CID 55508997
1-O-tert-butyl 4-O-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 55392769
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 55315724
3,5-dimethyl-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264652
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate
CID 18169983
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-chlorobenzoate
CID 55318850
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589847
N-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 35591752
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 166196756
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95579710
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55306600

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate (CID 55314184) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate is Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
The InChIKey is XSJONPTXTVMOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-16-10-17(2)12-19(11-16)25(30)26-14-24(29)33-15-23(28)27-7-3-4-20(27)18-5-6-21-22(13-18)32-9-8-31-21/h5-6,10-13,20H,3-4,7-9,14-15H2,1-2H3,(H,26,30).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate has a molecular weight of 452.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 55314184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).