3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid

C22H25NO4 — CID 119257603

IUPAC3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1COc1cccc(CC(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C22H25NO4/c1-16-6-3-4-8-18(16)14-27-19-9-5-7-17(12-19)13-20(24)23-11-10-22(2,15-23)21(25)26/h3-9,12H,10-11,13-15H2,1-2H3,(H,25,26)
InChIKeyHAJGVLPFXOWQID-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.44
Rot. Bonds6

About 3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119257603) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119257603
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1COc1cccc(CC(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C22H25NO4/c1-16-6-3-4-8-18(16)14-27-19-9-5-7-17(12-19)13-20(24)23-11-10-22(2,15-23)21(25)26/h3-9,12H,10-11,13-15H2,1-2H3,(H,25,26)
InChIKeyHAJGVLPFXOWQID-UHFFFAOYSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2-methylphenyl)methoxy]phenyl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119576623
1-[4-(methylamino)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride
CID 119560104
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046255
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 119635291
(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698081
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride
CID 119661818
3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119256206
(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696669
2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425
(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124692495
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 142024512

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid (CID 119257603) is 3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1COc1cccc(CC(=O)N2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HAJGVLPFXOWQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-16-6-3-4-8-18(16)14-27-19-9-5-7-17(12-19)13-20(24)23-11-10-22(2,15-23)21(25)26/h3-9,12H,10-11,13-15H2,1-2H3,(H,25,26).
What are the key properties of 3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).