1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C16H23NO4 — CID 53405946

IUPAC1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCOCCN1CC(C(=O)O)C(c2cccc(OC)c2)C1
InChIInChI=1S/C16H23NO4/c1-3-21-8-7-17-10-14(15(11-17)16(18)19)12-5-4-6-13(9-12)20-2/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyWRVBSWGDVVJZRD-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.83
Rot. Bonds7

About 1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 53405946) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID53405946
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCOCCN1CC(C(=O)O)C(c2cccc(OC)c2)C1
InChIInChI=1S/C16H23NO4/c1-3-21-8-7-17-10-14(15(11-17)16(18)19)12-5-4-6-13(9-12)20-2/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyWRVBSWGDVVJZRD-UHFFFAOYSA-N
XLogP1.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3S,4R)-4-(3-methoxyphenyl)-1-sulfamoylpyrrolidine-3-carboxylic acid
CID 72920244
(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70738871
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70720231
(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70782718
(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 70786136
(3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133113648
(3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid
CID 133115881

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 53405946) is 1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCOCCN1CC(C(=O)O)C(c2cccc(OC)c2)C1.
What is the InChIKey of 1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WRVBSWGDVVJZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-21-8-7-17-10-14(15(11-17)16(18)19)12-5-4-6-13(9-12)20-2/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 53405946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).