3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

C21H26N4O4 — CID 137345583

IUPAC3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCCC(=O)N1CC2CN(Cc3noc(-c4ccccc4)n3)CC2(CCC(=O)O)C1
InChIInChI=1S/C21H26N4O4/c1-2-18(26)25-11-16-10-24(13-21(16,14-25)9-8-19(27)28)12-17-22-20(29-23-17)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,27,28)
InChIKeyYTVLUAPBLRCZQI-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.27
Rot. Bonds7

About 3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid

3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (PubChem CID 137345583) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
PubChem CID137345583
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
SMILESCCC(=O)N1CC2CN(Cc3noc(-c4ccccc4)n3)CC2(CCC(=O)O)C1
InChIInChI=1S/C21H26N4O4/c1-2-18(26)25-11-16-10-24(13-21(16,14-25)9-8-19(27)28)12-17-22-20(29-23-17)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,27,28)
InChIKeyYTVLUAPBLRCZQI-UHFFFAOYSA-N
XLogP2.27
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid with MolForge

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Related Compounds

[(3aR,7aR)-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137338769
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63032406
3-amino-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324729
1-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42691863
(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-ol
CID 78963265
3-[(3aR,6aS)-5-acetyl-2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 170506561
3-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-ol
CID 115874108
N-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 62545982
3,3-dimethyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine
CID 120774254
[(3aS,6aS)-3a-(hydroxymethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 166616327
1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
CID 62068171
3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 4685200

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The IUPAC name of 3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid (CID 137345583) is 3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The canonical SMILES for 3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is CCC(=O)N1CC2CN(Cc3noc(-c4ccccc4)n3)CC2(CCC(=O)O)C1.
What is the InChIKey of 3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
The InChIKey is YTVLUAPBLRCZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-2-18(26)25-11-16-10-24(13-21(16,14-25)9-8-19(27)28)12-17-22-20(29-23-17)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,27,28).
What are the key properties of 3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid?
3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-propanoyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid is sourced from PubChem (CID 137345583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).