(3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C21H21NO5 — CID 120683793

IUPAC(3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(=O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)o2)cc1
InChIInChI=1S/C21H21NO5/c1-13(23)14-4-6-15(7-5-14)17-8-9-18(27-17)19(24)22-11-16-3-2-10-21(16,12-22)20(25)26/h4-9,16H,2-3,10-12H2,1H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyCODYKQULDDGLTC-HRAATJIYSA-N
MW367.40 g/mol
LogP3.48
Rot. Bonds4

About (3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683793) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683793
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(=O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)o2)cc1
InChIInChI=1S/C21H21NO5/c1-13(23)14-4-6-15(7-5-14)17-8-9-18(27-17)19(24)22-11-16-3-2-10-21(16,12-22)20(25)26/h4-9,16H,2-3,10-12H2,1H3,(H,25,26)/t16-,21+/m0/s1
InChIKeyCODYKQULDDGLTC-HRAATJIYSA-N
XLogP3.48
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682169
(3aS,6aR)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683811
(3aS,6aR)-2-(3-fluoro-4-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681939
(3aS,8aS)-2-acetyl-5-(5-methylfuran-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124801011
1-[5-(4-acetylphenyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355877
1-[4-[5-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]furan-2-yl]phenyl]ethanone
CID 2474540
(3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682338
(3aS,6aR)-2-(3-iodobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684033
(3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682438
(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
(3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682073
(3aS,6aR)-2-(3-methyl-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683422

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683793) is (3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(=O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)o2)cc1.
What is the InChIKey of (3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is CODYKQULDDGLTC-HRAATJIYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13(23)14-4-6-15(7-5-14)17-8-9-18(27-17)19(24)22-11-16-3-2-10-21(16,12-22)20(25)26/h4-9,16H,2-3,10-12H2,1H3,(H,25,26)/t16-,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 367.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[5-(4-acetylphenyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).