[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate

C25H28N2O6 — CID 55508997

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
SMILESO=C(Cc1ccccc1)NCCC(=O)OCC(=O)N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H28N2O6/c28-23(15-18-5-2-1-3-6-18)26-11-10-25(30)33-17-24(29)27-12-4-7-20(27)19-8-9-21-22(16-19)32-14-13-31-21/h1-3,5-6,8-9,16,20H,4,7,10-15,17H2,(H,26,28)
InChIKeyIHKIEBRYSWGPHE-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.41
Rot. Bonds8

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate (PubChem CID 55508997) 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] 3-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
PubChem CID55508997
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] 3-[(2-phenylacetyl)amino]propanoate
SMILESO=C(Cc1ccccc1)NCCC(=O)OCC(=O)N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H28N2O6/c28-23(15-18-5-2-1-3-6-18)26-11-10-25(30)33-17-24(29)27-12-4-7-20(27)19-8-9-21-22(16-19)32-14-13-31-21/h1-3,5-6,8-9,16,20H,4,7,10-15,17H2,(H,26,28)
InChIKeyIHKIEBRYSWGPHE-UHFFFAOYSA-N
XLogP2.41
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 35591752
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
2-chloro-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 40987730
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 55314184
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 16541994
[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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 51140306
N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide
CID 42928010
4-bromo-N-[3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 41202042

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate (CID 55508997) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate is O=C(Cc1ccccc1)NCCC(=O)OCC(=O)N1CCCC1c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate?
The InChIKey is IHKIEBRYSWGPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c28-23(15-18-5-2-1-3-6-18)26-11-10-25(30)33-17-24(29)27-12-4-7-20(27)19-8-9-21-22(16-19)32-14-13-31-21/h1-3,5-6,8-9,16,20H,4,7,10-15,17H2,(H,26,28).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate has a molecular weight of 452.51 g/mol, XLogP of 2.41, 8 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] 3-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 55508997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).