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

C19H22N2O4 — CID 120680476

IUPAC(3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C1c2ccccc2C(=O)N1CCCN1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H22N2O4/c22-16-14-6-1-2-7-15(14)17(23)21(16)10-4-9-20-11-13-5-3-8-19(13,12-20)18(24)25/h1-2,6-7,13H,3-5,8-12H2,(H,24,25)/t13-,19+/m0/s1
InChIKeyWKBWTHISUOHMBA-ORAYPTAESA-N
MW342.39 g/mol
LogP1.86
Rot. Bonds5

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

(3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680476) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680476
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name(3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C1c2ccccc2C(=O)N1CCCN1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H22N2O4/c22-16-14-6-1-2-7-15(14)17(23)21(16)10-4-9-20-11-13-5-3-8-19(13,12-20)18(24)25/h1-2,6-7,13H,3-5,8-12H2,(H,24,25)/t13-,19+/m0/s1
InChIKeyWKBWTHISUOHMBA-ORAYPTAESA-N
XLogP1.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

2-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 103734065
(3aS,6aR)-2-[[5-(2-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045334
(3aS,6aR)-2-(3,3-dimethylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045045
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
2-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 72694161
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(3-fluoropyrrolidin-1-yl)propyl]isoindole-1,3-dione
CID 175208589
2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 111442706
(3aS,6aR)-2-[2-(4-bromoanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680102
(3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680654

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680476) is (3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C1c2ccccc2C(=O)N1CCCN1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is WKBWTHISUOHMBA-ORAYPTAESA-N. The full InChI is InChI=1S/C19H22N2O4/c22-16-14-6-1-2-7-15(14)17(23)21(16)10-4-9-20-11-13-5-3-8-19(13,12-20)18(24)25/h1-2,6-7,13H,3-5,8-12H2,(H,24,25)/t13-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 342.39 g/mol, XLogP of 1.86, 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-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).