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

C21H24N2O4 — CID 120682892

IUPAC(3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(-c2cnc(CCC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)o2)cc1
InChIInChI=1S/C21H24N2O4/c1-14-4-6-15(7-5-14)17-11-22-18(27-17)8-9-19(24)23-12-16-3-2-10-21(16,13-23)20(25)26/h4-7,11,16H,2-3,8-10,12-13H2,1H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyCDFJFJGSBRTCDF-HRAATJIYSA-N
MW368.43 g/mol
LogP3.30
Rot. Bonds5

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

(3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682892) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682892
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(-c2cnc(CCC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)o2)cc1
InChIInChI=1S/C21H24N2O4/c1-14-4-6-15(7-5-14)17-11-22-18(27-17)8-9-19(24)23-12-16-3-2-10-21(16,13-23)20(25)26/h4-7,11,16H,2-3,8-10,12-13H2,1H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyCDFJFJGSBRTCDF-HRAATJIYSA-N
XLogP3.30
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683222
(3aS,6aR)-2-[3-(3-methylphenyl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682246
2-[1-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-4-yl]acetic acid
CID 119178646
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 51304858
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119483167
1-(2-benzylpyrrolidin-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 24688231
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 38491702
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119630842
(2R)-4-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]morpholine-2-carboxylic acid
CID 124697278
(3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683366
1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119414024
(3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683373

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682892) is (3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc(-c2cnc(CCC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)o2)cc1.
What is the InChIKey of (3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is CDFJFJGSBRTCDF-HRAATJIYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-4-6-15(7-5-14)17-11-22-18(27-17)8-9-19(24)23-12-16-3-2-10-21(16,13-23)20(25)26/h4-7,11,16H,2-3,8-10,12-13H2,1H3,(H,25,26)/t16-,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).