3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C64H100N4O9 — CID 158573623

About 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 158573623) has the molecular formula C64H100N4O9 and a molecular weight of 1069.52 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 158573623
• Molecular Formula: C64H100N4O9
• Molecular Weight: 1069.52 g/mol
• Exact Mass: 1068.75
• IUPAC Name: 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: C.C.C.C.C.CC(C)(C)CN1C(=O)OC(c2ccccc2)C1=O.CC(C)(C)CN1C(=O)OC[C@@H]1c1ccccc1.CC(C)(C)CN1C(=O)OC[C@H]1c1ccccc1.CC(C)C(N1C(=O)C2C3C=CC(C3)C2C1=O)C(C)(C)C
• InChI: InChI=1S/C17H25NO2.C14H17NO3.2C14H19NO2.5CH4/c1-9(2)14(17(3,4)5)18-15(19)12-10-6-7-11(8-10)13(12)16(18)20;1-14(2,3)9-15-12(16)11(18-13(15)17)10-7-5-4-6-8-10;2*1-14(2,3)10-15-12(9-17-13(15)16)11-7-5-4-6-8-11;;;;;/h6-7,9-14H,8H2,1-5H3;4-8,11H,9H2,1-3H3;2*4-8,12H,9-10H2,1-3H3;5*1H4/t;;2*12-;;;;;/m..10...../s1
• InChIKey: HSJRKINTHPUVHQ-OZXQYFQXSA-N
• XLogP: 15.25
• TPSA: 143.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.52
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 158573623) is 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C.C.C.C.C.CC(C)(C)CN1C(=O)OC(c2ccccc2)C1=O.CC(C)(C)CN1C(=O)OC[C@@H]1c1ccccc1.CC(C)(C)CN1C(=O)OC[C@H]1c1ccccc1.CC(C)C(N1C(=O)C2C3C=CC(C3)C2C1=O)C(C)(C)C.

What is the InChIKey of 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is HSJRKINTHPUVHQ-OZXQYFQXSA-N. The full InChI is InChI=1S/C17H25NO2.C14H17NO3.2C14H19NO2.5CH4/c1-9(2)14(17(3,4)5)18-15(19)12-10-6-7-11(8-10)13(12)16(18)20;1-14(2,3)9-15-12(16)11(18-13(15)17)10-7-5-4-6-8-10;2*1-14(2,3)10-15-12(9-17-13(15)16)11-7-5-4-6-8-11;;;;;/h6-7,9-14H,8H2,1-5H3;4-8,11H,9H2,1-3H3;2*4-8,12H,9-10H2,1-3H3;5*1H4/t;;2*12-;;;;;/m..10...../s1.

What are the key properties of 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 1069.52 g/mol, XLogP of 15.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylpropyl)-5-phenyl-1,3-oxazolidine-2,4-dione;(4R)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-(2,2-dimethylpropyl)-4-phenyl-1,3-oxazolidin-2-one;methane;4-(2,2,4-trimethylpentan-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 158573623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).