2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid

C26H28N2O5 — CID 22397964

IUPAC2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid
SMILESCc1ccccc1Oc1ccc(CC(=O)N2CCCC2c2cc(CC(C)C(=O)O)no2)cc1
InChIInChI=1S/C26H28N2O5/c1-17-6-3-4-8-23(17)32-21-11-9-19(10-12-21)15-25(29)28-13-5-7-22(28)24-16-20(27-33-24)14-18(2)26(30)31/h3-4,6,8-12,16,18,22H,5,7,13-15H2,1-2H3,(H,30,31)
InChIKeyLRIBJVKATQNFKO-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.94
Rot. Bonds8

About 2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid

2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid (PubChem CID 22397964) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid
PubChem CID22397964
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid
SMILESCc1ccccc1Oc1ccc(CC(=O)N2CCCC2c2cc(CC(C)C(=O)O)no2)cc1
InChIInChI=1S/C26H28N2O5/c1-17-6-3-4-8-23(17)32-21-11-9-19(10-12-21)15-25(29)28-13-5-7-22(28)24-16-20(27-33-24)14-18(2)26(30)31/h3-4,6,8-12,16,18,22H,5,7,13-15H2,1-2H3,(H,30,31)
InChIKeyLRIBJVKATQNFKO-UHFFFAOYSA-N
XLogP4.94
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid
CID 22398062
2-(4-ethoxyphenyl)-1-[(2R)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92893795
2-(4-chlorophenyl)-1-[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 50809054
2-(4-methoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125128716
1-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 92893660
2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56817847
2-(2-fluorophenyl)-1-[(2R)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92893784
2-(2-chlorophenyl)-1-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 50809306
1-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 92731961
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664
2-(3-chloro-4-methoxyphenyl)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 91916617
2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid
CID 22397994

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid (CID 22397964) is 2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid is Cc1ccccc1Oc1ccc(CC(=O)N2CCCC2c2cc(CC(C)C(=O)O)no2)cc1.
What is the InChIKey of 2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid?
The InChIKey is LRIBJVKATQNFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-17-6-3-4-8-23(17)32-21-11-9-19(10-12-21)15-25(29)28-13-5-7-22(28)24-16-20(27-33-24)14-18(2)26(30)31/h3-4,6,8-12,16,18,22H,5,7,13-15H2,1-2H3,(H,30,31).
What are the key properties of 2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid?
2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid has a molecular weight of 448.52 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-[1-[2-[4-(2-methylphenoxy)phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-3-yl]propanoic acid is sourced from PubChem (CID 22397964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).