2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione

C17H19NO4 — CID 90392502

IUPAC2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione
SMILESO=C1CC[C@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](O)C1
InChIInChI=1S/C17H19NO4/c19-12-6-5-11(9-13(20)10-12)7-8-18-16(21)14-3-1-2-4-15(14)17(18)22/h1-4,11,13,20H,5-10H2/t11-,13-/m1/s1
InChIKeyHAXZCKSPFPNSMG-DGCLKSJQSA-N
MW301.34 g/mol
LogP1.79
Rot. Bonds3

About 2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione

2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione (PubChem CID 90392502) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione
PubChem CID90392502
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione
SMILESO=C1CC[C@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](O)C1
InChIInChI=1S/C17H19NO4/c19-12-6-5-11(9-13(20)10-12)7-8-18-16(21)14-3-1-2-4-15(14)17(18)22/h1-4,11,13,20H,5-10H2/t11-,13-/m1/s1
InChIKeyHAXZCKSPFPNSMG-DGCLKSJQSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione (CID 90392502) is 2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione is O=C1CC[C@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](O)C1.
What is the InChIKey of 2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione?
The InChIKey is HAXZCKSPFPNSMG-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H19NO4/c19-12-6-5-11(9-13(20)10-12)7-8-18-16(21)14-3-1-2-4-15(14)17(18)22/h1-4,11,13,20H,5-10H2/t11-,13-/m1/s1.
What are the key properties of 2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione?
2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione has a molecular weight of 301.34 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 90392502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).