1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid

C16H23NO4 — CID 79369952

IUPAC1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1OCCN1CCC(C(=O)O)C1C
InChIInChI=1S/C16H23NO4/c1-3-20-14-6-4-5-7-15(14)21-11-10-17-9-8-13(12(17)2)16(18)19/h4-7,12-13H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyBTLKJBYJIYKASM-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.26
Rot. Bonds7

About 1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid

1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79369952) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79369952
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1OCCN1CCC(C(=O)O)C1C
InChIInChI=1S/C16H23NO4/c1-3-20-14-6-4-5-7-15(14)21-11-10-17-9-8-13(12(17)2)16(18)19/h4-7,12-13H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyBTLKJBYJIYKASM-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372112
1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372120
1-[2-(2-ethoxyphenoxy)ethyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77073403
1-[2-(2-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785697
1-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 104792772
(3S,4S)-1-[2-(2-ethylphenoxy)ethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135099672
2-(2-ethoxyphenyl)cyclohexane-1-carboxylic acid
CID 81008651
1-[2-(2-ethoxyphenoxy)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681573
2-methyl-1-[(2-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 79371567
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 82224167
ethyl 1-[2-(2-methylphenoxy)ethyl]pyrrolidine-2-carboxylate
CID 62028747
2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 79364360

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79369952) is 1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid is CCOc1ccccc1OCCN1CCC(C(=O)O)C1C.
What is the InChIKey of 1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BTLKJBYJIYKASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-20-14-6-4-5-7-15(14)21-11-10-17-9-8-13(12(17)2)16(18)19/h4-7,12-13H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79369952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).