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

C18H21NO4 — CID 82183541

IUPAC3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCN1CCC(=O)c1cc2ccccc2o1
InChIInChI=1S/C18H21NO4/c20-15(17-12-13-4-1-2-6-16(13)23-17)9-11-19-10-3-5-14(19)7-8-18(21)22/h1-2,4,6,12,14H,3,5,7-11H2,(H,21,22)
InChIKeyWPWOQKIPTHUJAE-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.33
Rot. Bonds7

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

3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 82183541) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
PubChem CID82183541
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCN1CCC(=O)c1cc2ccccc2o1
InChIInChI=1S/C18H21NO4/c20-15(17-12-13-4-1-2-6-16(13)23-17)9-11-19-10-3-5-14(19)7-8-18(21)22/h1-2,4,6,12,14H,3,5,7-11H2,(H,21,22)
InChIKeyWPWOQKIPTHUJAE-UHFFFAOYSA-N
XLogP3.33
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid
CID 82183506
3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
CID 82183542
3-[1-(3-phenylpropyl)pyrrolidin-2-yl]propanoic acid
CID 82183365
3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
CID 82183549
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-benzofuran-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484568
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
1-(1-benzofuran-2-yl)-2-cyclobutyloxyethanone
CID 62141411
1-(1-benzofuran-2-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62024611
1-(1-benzofuran-2-yl)-2-(4-cyclopropylpiperazin-1-yl)ethanone
CID 61445139

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid (CID 82183541) is 3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid is O=C(O)CCC1CCCN1CCC(=O)c1cc2ccccc2o1.
What is the InChIKey of 3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is WPWOQKIPTHUJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-15(17-12-13-4-1-2-6-16(13)23-17)9-11-19-10-3-5-14(19)7-8-18(21)22/h1-2,4,6,12,14H,3,5,7-11H2,(H,21,22).
What are the key properties of 3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 82183541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).