5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione

C18H21N3O5 — CID 146558902

IUPAC5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC[C@H]4CO)cc3C2=O)C(O)N1
InChIInChI=1S/C18H21N3O5/c22-9-11-2-1-7-20(11)10-3-4-12-13(8-10)18(26)21(17(12)25)14-5-6-15(23)19-16(14)24/h3-4,8,11,14,16,22,24H,1-2,5-7,9H2,(H,19,23)/t11-,14?,16?/m0/s1
InChIKeyAGOUNZILOJCCQE-WJFWJRBTSA-N
MW359.38 g/mol
LogP-0.16
Rot. Bonds3

About 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione

5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 146558902) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID146558902
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC[C@H]4CO)cc3C2=O)C(O)N1
InChIInChI=1S/C18H21N3O5/c22-9-11-2-1-7-20(11)10-3-4-12-13(8-10)18(26)21(17(12)25)14-5-6-15(23)19-16(14)24/h3-4,8,11,14,16,22,24H,1-2,5-7,9H2,(H,19,23)/t11-,14?,16?/m0/s1
InChIKeyAGOUNZILOJCCQE-WJFWJRBTSA-N
XLogP-0.16
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (CID 146558902) is 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC[C@H]4CO)cc3C2=O)C(O)N1.
What is the InChIKey of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is AGOUNZILOJCCQE-WJFWJRBTSA-N. The full InChI is InChI=1S/C18H21N3O5/c22-9-11-2-1-7-20(11)10-3-4-12-13(8-10)18(26)21(17(12)25)14-5-6-15(23)19-16(14)24/h3-4,8,11,14,16,22,24H,1-2,5-7,9H2,(H,19,23)/t11-,14?,16?/m0/s1.
What are the key properties of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 359.38 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 146558902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).