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

C17H23NO4 — CID 82183549

IUPAC3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
SMILESCOc1ccccc1C(=O)CCN1CCCC1CCC(=O)O
InChIInChI=1S/C17H23NO4/c1-22-16-7-3-2-6-14(16)15(19)10-12-18-11-4-5-13(18)8-9-17(20)21/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,20,21)
InChIKeySLCQOCSTYTWTOS-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.60
Rot. Bonds8

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

3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 82183549) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
PubChem CID82183549
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
SMILESCOc1ccccc1C(=O)CCN1CCCC1CCC(=O)O
InChIInChI=1S/C17H23NO4/c1-22-16-7-3-2-6-14(16)15(19)10-12-18-11-4-5-13(18)8-9-17(20)21/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,20,21)
InChIKeySLCQOCSTYTWTOS-UHFFFAOYSA-N
XLogP2.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
CID 104792731
3-[1-(3-phenylpropyl)pyrrolidin-2-yl]propanoic acid
CID 82183365
3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
CID 82183542
3-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
CID 82183541
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 47416436
1-(2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 94274694
1-(2-fluorophenyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 62618678
3-[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 125148961
1-(2-methoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064831
3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
CID 65062672
2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 60973416
1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid
CID 82183567

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid (CID 82183549) is 3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid is COc1ccccc1C(=O)CCN1CCCC1CCC(=O)O.
What is the InChIKey of 3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is SLCQOCSTYTWTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-22-16-7-3-2-6-14(16)15(19)10-12-18-11-4-5-13(18)8-9-17(20)21/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,20,21).
What are the key properties of 3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid?
3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-methoxyphenyl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 82183549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).