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

C25H26N2O5 — CID 70105442

IUPAC3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cc(C2CCCN2C(=O)Cc2ccc(OCc3ccccc3)cc2)no1
InChIInChI=1S/C25H26N2O5/c28-24(15-18-8-10-20(11-9-18)31-17-19-5-2-1-3-6-19)27-14-4-7-23(27)22-16-21(32-26-22)12-13-25(29)30/h1-3,5-6,8-11,16,23H,4,7,12-15,17H2,(H,29,30)
InChIKeyLIYSJGGOSVEESA-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.18
Rot. Bonds9

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

3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid (PubChem CID 70105442) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
PubChem CID70105442
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cc(C2CCCN2C(=O)Cc2ccc(OCc3ccccc3)cc2)no1
InChIInChI=1S/C25H26N2O5/c28-24(15-18-8-10-20(11-9-18)31-17-19-5-2-1-3-6-19)27-14-4-7-23(27)22-16-21(32-26-22)12-13-25(29)30/h1-3,5-6,8-11,16,23H,4,7,12-15,17H2,(H,29,30)
InChIKeyLIYSJGGOSVEESA-UHFFFAOYSA-N
XLogP4.18
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 139959991
3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 18313814
3-phenyl-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 22586744
methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate
CID 117065751
2-(3-chlorophenyl)-1-[(2S)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 92731870
2-(3,4-dimethoxyphenyl)-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 22586753
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 112766807
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 94002536
3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 70828954

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid (CID 70105442) is 3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid is O=C(O)CCc1cc(C2CCCN2C(=O)Cc2ccc(OCc3ccccc3)cc2)no1.
What is the InChIKey of 3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
The InChIKey is LIYSJGGOSVEESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c28-24(15-18-8-10-20(11-9-18)31-17-19-5-2-1-3-6-19)27-14-4-7-23(27)22-16-21(32-26-22)12-13-25(29)30/h1-3,5-6,8-11,16,23H,4,7,12-15,17H2,(H,29,30).
What are the key properties of 3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 434.49 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 70105442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).