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

C21H25N3O4 — CID 122000016

IUPAC(3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(-c2nc(CCNC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)co2)cc1
InChIInChI=1S/C21H25N3O4/c1-14-4-6-15(7-5-14)18-23-17(12-28-18)8-10-22-20(27)24-11-16-3-2-9-21(16,13-24)19(25)26/h4-7,12,16H,2-3,8-11,13H2,1H3,(H,22,27)(H,25,26)/t16-,21+/m0/s1
InChIKeySWIIPHBBTKNHKF-HRAATJIYSA-N
MW383.45 g/mol
LogP3.09
Rot. Bonds5

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

(3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122000016) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122000016
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(-c2nc(CCNC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)co2)cc1
InChIInChI=1S/C21H25N3O4/c1-14-4-6-15(7-5-14)18-23-17(12-28-18)8-10-22-20(27)24-11-16-3-2-9-21(16,13-24)19(25)26/h4-7,12,16H,2-3,8-11,13H2,1H3,(H,22,27)(H,25,26)/t16-,21+/m0/s1
InChIKeySWIIPHBBTKNHKF-HRAATJIYSA-N
XLogP3.09
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122000016) is (3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc(-c2nc(CCNC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)co2)cc1.
What is the InChIKey of (3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is SWIIPHBBTKNHKF-HRAATJIYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-4-6-15(7-5-14)18-23-17(12-28-18)8-10-22-20(27)24-11-16-3-2-9-21(16,13-24)19(25)26/h4-7,12,16H,2-3,8-11,13H2,1H3,(H,22,27)(H,25,26)/t16-,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122000016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).