2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid

C20H23NO6 — CID 143322498

IUPAC2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
SMILESO=C(O)C(=O)OC1CCN(CCCOC/C=C/c2ccc3occc3c2)C1
InChIInChI=1S/C20H23NO6/c22-19(23)20(24)27-17-6-9-21(14-17)8-2-11-25-10-1-3-15-4-5-18-16(13-15)7-12-26-18/h1,3-5,7,12-13,17H,2,6,8-11,14H2,(H,22,23)/b3-1+
InChIKeyVATPEIHDGBKCOR-HNQUOIGGSA-N
MW373.40 g/mol
LogP2.55
Rot. Bonds8

About 2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid

2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid (PubChem CID 143322498) has the molecular formula C20H23NO6 and a molecular weight of 373.40 g/mol. Its IUPAC name is 2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
PubChem CID143322498
Molecular FormulaC20H23NO6
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
SMILESO=C(O)C(=O)OC1CCN(CCCOC/C=C/c2ccc3occc3c2)C1
InChIInChI=1S/C20H23NO6/c22-19(23)20(24)27-17-6-9-21(14-17)8-2-11-25-10-1-3-15-4-5-18-16(13-15)7-12-26-18/h1,3-5,7,12-13,17H,2,6,8-11,14H2,(H,22,23)/b3-1+
InChIKeyVATPEIHDGBKCOR-HNQUOIGGSA-N
XLogP2.55
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-Benzofuranmethanol, alpha-((2-(dimethylamino)ethoxy)methyl)-
CID 3076653
2-(Diethylamino)ethyl 5-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 3243438
(2-Oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-benzofuran-2-carboxylate
CID 2104994
CID 3243439
CID 3243439
(2S)-4-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-(furan-2-yl)morpholine
CID 99792018
4-[[4-(5-Benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]morpholine-2-carboxylic acid
CID 16736330
2-[[3-[4-[1-Benzofuran-5-yl(difluoro)methyl]phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 69722292
2-[[3-[4-[1-Benzofuran-5-yl(difluoro)methyl]phenoxy]-3-(2,4-difluorophenyl)propyl]-methylamino]acetic acid
CID 69723208
2-[[3-[4-[1-Benzofuran-5-yl(difluoro)methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
CID 69723311
2-[[3-[3-[1-Benzofuran-5-yl(difluoro)methyl]phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 69886649
[1-[2-(1-Benzofuran-5-yl)ethyl]pyrrolidin-3-yl] trifluoromethanesulfonate
CID 87433577
1-{2-[4-(2-Phenyl-1-benzofuran-3-yl)phenoxy]ethyl}pyrrolidine
CID 212966

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid (CID 143322498) is 2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid is O=C(O)C(=O)OC1CCN(CCCOC/C=C/c2ccc3occc3c2)C1.
What is the InChIKey of 2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid?
The InChIKey is VATPEIHDGBKCOR-HNQUOIGGSA-N. The full InChI is InChI=1S/C20H23NO6/c22-19(23)20(24)27-17-6-9-21(14-17)8-2-11-25-10-1-3-15-4-5-18-16(13-15)7-12-26-18/h1,3-5,7,12-13,17H,2,6,8-11,14H2,(H,22,23)/b3-1+.
What are the key properties of 2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid?
2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid has a molecular weight of 373.40 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 143322498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).