2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid

C17H19NO4 — CID 82183506

IUPAC2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1CCC(=O)c1cc2ccccc2o1
InChIInChI=1S/C17H19NO4/c19-14(16-10-12-4-1-2-6-15(12)22-16)7-9-18-8-3-5-13(18)11-17(20)21/h1-2,4,6,10,13H,3,5,7-9,11H2,(H,20,21)
InChIKeyOIRIEDOWZKQPEQ-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.94
Rot. Bonds6

About 2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid

2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid (PubChem CID 82183506) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid
PubChem CID82183506
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1CCC(=O)c1cc2ccccc2o1
InChIInChI=1S/C17H19NO4/c19-14(16-10-12-4-1-2-6-15(12)22-16)7-9-18-8-3-5-13(18)11-17(20)21/h1-2,4,6,10,13H,3,5,7-9,11H2,(H,20,21)
InChIKeyOIRIEDOWZKQPEQ-UHFFFAOYSA-N
XLogP2.94
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
CID 82183541
1-(1-benzofuran-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 71757920
1-(1-benzofuran-2-yl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 14509721
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
1-(1-benzofuran-2-yl)-2-(4-cyclopropylpiperazin-1-yl)ethanone
CID 61445139
1-benzofuran-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484568
3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
CID 82183542
1-(1-benzofuran-2-yl)-2-[(2S)-piperidin-2-yl]ethanone
CID 129368395
2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 80702676
2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]acetic acid
CID 61372298
1-(1-benzofuran-2-yl)-2-cyclobutyloxyethanone
CID 62141411
1-(1-benzofuran-2-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62024611

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid (CID 82183506) is 2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1CCC(=O)c1cc2ccccc2o1.
What is the InChIKey of 2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is OIRIEDOWZKQPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-14(16-10-12-4-1-2-6-15(12)22-16)7-9-18-8-3-5-13(18)11-17(20)21/h1-2,4,6,10,13H,3,5,7-9,11H2,(H,20,21).
What are the key properties of 2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid?
2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 301.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 82183506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).