(3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H24N4O4 — CID 122086319

IUPAC(3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCc1noc(-c2ccc(C)c(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)c2)n1
InChIInChI=1S/C20H24N4O4/c1-3-16-22-17(28-23-16)13-7-6-12(2)15(9-13)21-19(27)24-10-14-5-4-8-20(14,11-24)18(25)26/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,21,27)(H,25,26)/t14-,20+/m0/s1
InChIKeyAHMOYLOKTXJZGI-VBKZILBWSA-N
MW384.44 g/mol
LogP3.33
Rot. Bonds4

About (3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122086319) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122086319
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCc1noc(-c2ccc(C)c(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)c2)n1
InChIInChI=1S/C20H24N4O4/c1-3-16-22-17(28-23-16)13-7-6-12(2)15(9-13)21-19(27)24-10-14-5-4-8-20(14,11-24)18(25)26/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,21,27)(H,25,26)/t14-,20+/m0/s1
InChIKeyAHMOYLOKTXJZGI-VBKZILBWSA-N
XLogP3.33
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

1-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086313
(3aS,6aR)-2-[[2-methyl-5-(methylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075534
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
1-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111926780
(3aS,6aR)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091245
(3aS,6aR)-2-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088047
(3aS,6aR)-2-[(2-bromo-4-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073890
N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-2-(methylamino)acetamide;hydrochloride
CID 119815839
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423
3-amino-N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]cyclopentane-1-carboxamide
CID 119815832
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
1-(1-cyclohexyl-3-hydroxypropyl)-3-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]urea
CID 126789590

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122086319) is (3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCc1noc(-c2ccc(C)c(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)c2)n1.
What is the InChIKey of (3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is AHMOYLOKTXJZGI-VBKZILBWSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-16-22-17(28-23-16)13-7-6-12(2)15(9-13)21-19(27)24-10-14-5-4-8-20(14,11-24)18(25)26/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,21,27)(H,25,26)/t14-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122086319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).