2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione

C17H18N2O4 — CID 15232404

IUPAC2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione
SMILESC[C@H]1COC(C)(C)N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]12
InChIInChI=1S/C17H18N2O4/c1-9-8-23-17(2,3)19-12(9)13(16(19)22)18-14(20)10-6-4-5-7-11(10)15(18)21/h4-7,9,12-13H,8H2,1-3H3/t9-,12+,13+/m0/s1
InChIKeyMFUNYORVPXAOJQ-ZWKOPEQDSA-N
MW314.34 g/mol
LogP1.26
Rot. Bonds1

About 2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione

2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione (PubChem CID 15232404) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione
PubChem CID15232404
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione
SMILESC[C@H]1COC(C)(C)N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]12
InChIInChI=1S/C17H18N2O4/c1-9-8-23-17(2,3)19-12(9)13(16(19)22)18-14(20)10-6-4-5-7-11(10)15(18)21/h4-7,9,12-13H,8H2,1-3H3/t9-,12+,13+/m0/s1
InChIKeyMFUNYORVPXAOJQ-ZWKOPEQDSA-N
XLogP1.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.26
H-Bond Donors ≤ 50
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-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione (CID 15232404) is 2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione is C[C@H]1COC(C)(C)N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]12.
What is the InChIKey of 2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione?
The InChIKey is MFUNYORVPXAOJQ-ZWKOPEQDSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-9-8-23-17(2,3)19-12(9)13(16(19)22)18-14(20)10-6-4-5-7-11(10)15(18)21/h4-7,9,12-13H,8H2,1-3H3/t9-,12+,13+/m0/s1.
What are the key properties of 2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione?
2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione has a molecular weight of 314.34 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione is sourced from PubChem (CID 15232404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).