2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid

C21H25NO3 — CID 146109040

IUPAC2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESCc1ccccc1C1CC(C)N(Cc2ccc(OCC(=O)O)cc2)C1
InChIInChI=1S/C21H25NO3/c1-15-5-3-4-6-20(15)18-11-16(2)22(13-18)12-17-7-9-19(10-8-17)25-14-21(23)24/h3-10,16,18H,11-14H2,1-2H3,(H,23,24)
InChIKeyBPIXHVZKNZTOED-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.84
Rot. Bonds6

About 2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid

2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 146109040) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID146109040
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
SMILESCc1ccccc1C1CC(C)N(Cc2ccc(OCC(=O)O)cc2)C1
InChIInChI=1S/C21H25NO3/c1-15-5-3-4-6-20(15)18-11-16(2)22(13-18)12-17-7-9-19(10-8-17)25-14-21(23)24/h3-10,16,18H,11-14H2,1-2H3,(H,23,24)
InChIKeyBPIXHVZKNZTOED-UHFFFAOYSA-N
XLogP3.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124587941
4-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124587942
2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124595059
(1R)-3-[(2R,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-1-phenylpropan-1-ol
CID 124735982
2-(4-aminophenyl)-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119042669
2-methyl-5-[[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95632842
N-[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]-2-(4-fluorophenoxy)acetamide
CID 96559160
2-amino-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124693064
2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 119331230
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
(2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124829667
[4-(aminomethyl)phenyl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 119331242

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (CID 146109040) is 2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid is Cc1ccccc1C1CC(C)N(Cc2ccc(OCC(=O)O)cc2)C1.
What is the InChIKey of 2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is BPIXHVZKNZTOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-5-3-4-6-20(15)18-11-16(2)22(13-18)12-17-7-9-19(10-8-17)25-14-21(23)24/h3-10,16,18H,11-14H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 339.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 146109040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).