1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid

C17H23NO6 — CID 119353900

IUPAC1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(CCC(=O)N2CCC(C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C17H23NO6/c1-22-13-8-11(9-14(23-2)16(13)24-3)4-5-15(19)18-7-6-12(10-18)17(20)21/h8-9,12H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyAWRSOJCATVHHGG-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.58
Rot. Bonds7

About 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid

1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119353900) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119353900
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(CCC(=O)N2CCC(C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C17H23NO6/c1-22-13-8-11(9-14(23-2)16(13)24-3)4-5-15(19)18-7-6-12(10-18)17(20)21/h8-9,12H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyAWRSOJCATVHHGG-UHFFFAOYSA-N
XLogP1.58
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119535
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953288
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 119622600
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
ethyl 1-[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]piperidine-4-carboxylate
CID 18272515
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 72696254
1-[(2S)-2-ethylpiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94337272
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 18456346
1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63030606
1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355283
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119412512

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 119353900) is 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid is COc1cc(CCC(=O)N2CCC(C(=O)O)C2)cc(OC)c1OC.
What is the InChIKey of 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AWRSOJCATVHHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-22-13-8-11(9-14(23-2)16(13)24-3)4-5-15(19)18-7-6-12(10-18)17(20)21/h8-9,12H,4-7,10H2,1-3H3,(H,20,21).
What are the key properties of 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 337.37 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119353900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).