4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid

C20H19N5O5 — CID 86768975

IUPAC4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCC(=O)O[C@@H]1C[C@@H](c2nc(-c3cnccn3)no2)N(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H19N5O5/c1-12(26)29-15-8-17(19-23-18(24-30-19)16-9-21-6-7-22-16)25(11-15)10-13-2-4-14(5-3-13)20(27)28/h2-7,9,15,17H,8,10-11H2,1H3,(H,27,28)/t15-,17+/m1/s1
InChIKeyPKGMLTALMLGMGE-WBVHZDCISA-N
MW409.40 g/mol
LogP2.10
Rot. Bonds6

About 4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid

4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 86768975) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID86768975
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCC(=O)O[C@@H]1C[C@@H](c2nc(-c3cnccn3)no2)N(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H19N5O5/c1-12(26)29-15-8-17(19-23-18(24-30-19)16-9-21-6-7-22-16)25(11-15)10-13-2-4-14(5-3-13)20(27)28/h2-7,9,15,17H,8,10-11H2,1H3,(H,27,28)/t15-,17+/m1/s1
InChIKeyPKGMLTALMLGMGE-WBVHZDCISA-N
XLogP2.10
TPSA131.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[4-hydroxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 74506502
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
5-[(2S)-1-benzylpyrrolidin-2-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 97071015
5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid
CID 71784024
4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 124946594
1-[(4-methoxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506824
[(2R)-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 95110744
[4-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 128966490
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-ol
CID 26744186
1-[(4-fluorophenyl)methyl]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506631
1-[[4-(dimethylamino)phenyl]methyl]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506629
1-cyclohexyl-3-[(3S,5S)-1-methyl-5-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 28960641

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid (CID 86768975) is 4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid is CC(=O)O[C@@H]1C[C@@H](c2nc(-c3cnccn3)no2)N(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is PKGMLTALMLGMGE-WBVHZDCISA-N. The full InChI is InChI=1S/C20H19N5O5/c1-12(26)29-15-8-17(19-23-18(24-30-19)16-9-21-6-7-22-16)25(11-15)10-13-2-4-14(5-3-13)20(27)28/h2-7,9,15,17H,8,10-11H2,1H3,(H,27,28)/t15-,17+/m1/s1.
What are the key properties of 4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid?
4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 409.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-4-acetyloxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 86768975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).