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

C26H27FN2O6 — CID 139959991

IUPAC3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
SMILESCOc1cc(CC(=O)N2CCCC2c2cc(CCC(=O)O)on2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C26H27FN2O6/c1-33-24-13-17(7-9-23(24)34-16-18-4-2-5-19(27)12-18)14-25(30)29-11-3-6-22(29)21-15-20(35-28-21)8-10-26(31)32/h2,4-5,7,9,12-13,15,22H,3,6,8,10-11,14,16H2,1H3,(H,31,32)
InChIKeyMTHUZJKHNQCIBM-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.32
Rot. Bonds10

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

3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid (PubChem CID 139959991) has the molecular formula C26H27FN2O6 and a molecular weight of 482.51 g/mol. Its IUPAC name is 3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
PubChem CID139959991
Molecular FormulaC26H27FN2O6
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
SMILESCOc1cc(CC(=O)N2CCCC2c2cc(CCC(=O)O)on2)ccc1OCc1cccc(F)c1
InChIInChI=1S/C26H27FN2O6/c1-33-24-13-17(7-9-23(24)34-16-18-4-2-5-19(27)12-18)14-25(30)29-11-3-6-22(29)21-15-20(35-28-21)8-10-26(31)32/h2,4-5,7,9,12-13,15,22H,3,6,8,10-11,14,16H2,1H3,(H,31,32)
InChIKeyMTHUZJKHNQCIBM-UHFFFAOYSA-N
XLogP4.32
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 70105442
2-(3,4-dimethoxyphenyl)-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 22586753
2-(3-chlorophenyl)-1-[(2S)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 92731870
3-phenyl-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 22586744
3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 18313814
1-[(2R)-2-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95818210
2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone
CID 110219831
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125125950
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071
1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46952877
N-[[6-[(2S)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-2-yl]-3-pyridinyl]methyl]acetamide
CID 124973479
2-(3-fluorophenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627618

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid (CID 139959991) is 3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid is COc1cc(CC(=O)N2CCCC2c2cc(CCC(=O)O)on2)ccc1OCc1cccc(F)c1.
What is the InChIKey of 3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
The InChIKey is MTHUZJKHNQCIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O6/c1-33-24-13-17(7-9-23(24)34-16-18-4-2-5-19(27)12-18)14-25(30)29-11-3-6-22(29)21-15-20(35-28-21)8-10-26(31)32/h2,4-5,7,9,12-13,15,22H,3,6,8,10-11,14,16H2,1H3,(H,31,32).
What are the key properties of 3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 482.51 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 139959991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).