4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid

C17H23NO5 — CID 87761423

IUPAC4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCCOCCC1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1C
InChIInChI=1S/C17H23NO5/c1-3-21-7-6-13-16(17(19)20)12(9-18(13)2)11-4-5-14-15(8-11)23-10-22-14/h4-5,8,12-13,16H,3,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyNYYLUUHFIHPFSS-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.94
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 87761423) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID87761423
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCCOCCC1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1C
InChIInChI=1S/C17H23NO5/c1-3-21-7-6-13-16(17(19)20)12(9-18(13)2)11-4-5-14-15(8-11)23-10-22-14/h4-5,8,12-13,16H,3,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyNYYLUUHFIHPFSS-UHFFFAOYSA-N
XLogP1.94
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-methylpent-3-enyl)pyrrolidine-3-carboxylic acid;N,N-dibutylformamide
CID 173153676
(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
CID 67690603
4-(1,3-benzodioxol-5-yl)-1-methyl-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid;N,N-dibutylformamide
CID 87761461
4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid
CID 22612929
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpentyl)-1-ethylpyrrolidine-3-carboxylic acid
CID 69272892
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-(3-ethoxy-2-oxopropyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70112426
4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid
CID 87828309
(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 100918605
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(propoxy)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 87761481
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[1-hydroxyethyl(methyl)amino]ethyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 163712924

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid (CID 87761423) is 4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid is CCOCCC1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1C.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NYYLUUHFIHPFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-21-7-6-13-16(17(19)20)12(9-18(13)2)11-4-5-14-15(8-11)23-10-22-14/h4-5,8,12-13,16H,3,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87761423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).