2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

C28H31N3O7 — CID 174459147

IUPAC2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESCOc1cccc(CC(=O)N2CCCC2c2cc(CC(NC(C)=O)C(=O)O)on2)c1.c1cc2ccc1CO2
InChIInChI=1S/C21H25N3O6.C7H6O/c1-13(25)22-18(21(27)28)12-16-11-17(23-30-16)19-7-4-8-24(19)20(26)10-14-5-3-6-15(9-14)29-2;1-3-7-4-2-6(1)5-8-7/h3,5-6,9,11,18-19H,4,7-8,10,12H2,1-2H3,(H,22,25)(H,27,28);1-4H,5H2
InChIKeyQMMZXWMQAUDQJF-UHFFFAOYSA-N
MW521.57 g/mol
LogP3.30
Rot. Bonds8

About 2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (PubChem CID 174459147) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.

Molecular Properties

Compound Name2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
PubChem CID174459147
Molecular FormulaC28H31N3O7
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESCOc1cccc(CC(=O)N2CCCC2c2cc(CC(NC(C)=O)C(=O)O)on2)c1.c1cc2ccc1CO2
InChIInChI=1S/C21H25N3O6.C7H6O/c1-13(25)22-18(21(27)28)12-16-11-17(23-30-16)19-7-4-8-24(19)20(26)10-14-5-3-6-15(9-14)29-2;1-3-7-4-2-6(1)5-8-7/h3,5-6,9,11,18-19H,4,7-8,10,12H2,1-2H3,(H,22,25)(H,27,28);1-4H,5H2
InChIKeyQMMZXWMQAUDQJF-UHFFFAOYSA-N
XLogP3.30
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46952877
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
(2R)-N-[(3-methoxyphenyl)methyl]-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 95056302
1-[(2S)-2-[6-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 95835184
1-[2-(3-methoxyphenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069662
3-phenyl-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 22586744
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94627524
3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 139959991
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
2-(3-methoxyphenyl)-1-[(2R)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125022669

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The IUPAC name of 2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (CID 174459147) is 2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.
What is the SMILES notation for 2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The canonical SMILES for 2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is COc1cccc(CC(=O)N2CCCC2c2cc(CC(NC(C)=O)C(=O)O)on2)c1.c1cc2ccc1CO2.
What is the InChIKey of 2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The InChIKey is QMMZXWMQAUDQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6.C7H6O/c1-13(25)22-18(21(27)28)12-16-11-17(23-30-16)19-7-4-8-24(19)20(26)10-14-5-3-6-15(9-14)29-2;1-3-7-4-2-6(1)5-8-7/h3,5-6,9,11,18-19H,4,7-8,10,12H2,1-2H3,(H,22,25)(H,27,28);1-4H,5H2.
What are the key properties of 2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene has a molecular weight of 521.57 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is sourced from PubChem (CID 174459147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).