1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid

C16H21NO4 — CID 63721723

IUPAC1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCc1cccc(OCC(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO4/c1-3-12-5-4-6-13(7-12)21-10-15(18)17-8-11(2)14(9-17)16(19)20/h4-7,11,14H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyBYCCXMSGGWEXQN-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.81
Rot. Bonds5

About 1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63721723) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63721723
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCc1cccc(OCC(=O)N2CC(C)C(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO4/c1-3-12-5-4-6-13(7-12)21-10-15(18)17-8-11(2)14(9-17)16(19)20/h4-7,11,14H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyBYCCXMSGGWEXQN-UHFFFAOYSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262044
4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720461
(3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120978568
2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]acetic acid
CID 61398074
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
1-[1-[2-(3-ethylphenoxy)acetyl]azetidin-3-yl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 154768195
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
(3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 120978026
2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
CID 106485942
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952417
1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721887

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63721723) is 1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid is CCc1cccc(OCC(=O)N2CC(C)C(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BYCCXMSGGWEXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-12-5-4-6-13(7-12)21-10-15(18)17-8-11(2)14(9-17)16(19)20/h4-7,11,14H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).