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

C19H23NO4 — CID 82183542

IUPAC3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
SMILESCc1c(C(=O)CCN2CCCC2CCC(=O)O)oc2ccccc12
InChIInChI=1S/C19H23NO4/c1-13-15-6-2-3-7-17(15)24-19(13)16(21)10-12-20-11-4-5-14(20)8-9-18(22)23/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,22,23)
InChIKeyMFRQYEYUJRCAKN-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.64
Rot. Bonds7

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

3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 82183542) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
PubChem CID82183542
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
SMILESCc1c(C(=O)CCN2CCCC2CCC(=O)O)oc2ccccc12
InChIInChI=1S/C19H23NO4/c1-13-15-6-2-3-7-17(15)24-19(13)16(21)10-12-20-11-4-5-14(20)8-9-18(22)23/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,22,23)
InChIKeyMFRQYEYUJRCAKN-UHFFFAOYSA-N
XLogP3.64
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid
CID 82183584
3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
CID 82183541
1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 82183414
3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
CID 82183549
3-[1-(3-phenylpropyl)pyrrolidin-2-yl]propanoic acid
CID 82183365
[2-(aminomethyl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 119469689
2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid
CID 82183506
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
2-(2-dibenzofuran-2-yloxyethyl)-1-pentylpiperidine;oxalic acid
CID 70057119
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
2-piperidin-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate
CID 649473

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid (CID 82183542) is 3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid is Cc1c(C(=O)CCN2CCCC2CCC(=O)O)oc2ccccc12.
What is the InChIKey of 3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is MFRQYEYUJRCAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-13-15-6-2-3-7-17(15)24-19(13)16(21)10-12-20-11-4-5-14(20)8-9-18(22)23/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,22,23).
What are the key properties of 3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 82183542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).