3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate

C26H36BrFN2O6 — CID 135064683

About 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate

3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate (PubChem CID 135064683) has the molecular formula C26H36BrFN2O6 and a molecular weight of 571.48 g/mol. Its IUPAC name is 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate.

Molecular Properties

• Compound Name: 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate
• PubChem CID: 135064683
• Molecular Formula: C26H36BrFN2O6
• Molecular Weight: 571.48 g/mol
• Exact Mass: 570.17
• IUPAC Name: 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate
• SMILES: CCCC(=O)[C@@](F)(C(=O)N1C(=O)OCC1(C)C)[C@H](NC(=O)OC(CC)(CC)CC)c1ccc(Br)cc1
• InChI: InChI=1S/C26H36BrFN2O6/c1-7-11-19(31)26(28,21(32)30-23(34)35-16-24(30,5)6)20(17-12-14-18(27)15-13-17)29-22(33)36-25(8-2,9-3)10-4/h12-15,20H,7-11,16H2,1-6H3,(H,29,33)/t20-,26+/m1/s1
• InChIKey: UWBBDYGMYHFGJS-IBVKSMDESA-N
• XLogP: 6.02
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate?

The IUPAC name of 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate (CID 135064683) is 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate.

What is the SMILES notation for 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate?

The canonical SMILES for 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate is CCCC(=O)[C@@](F)(C(=O)N1C(=O)OCC1(C)C)[C@H](NC(=O)OC(CC)(CC)CC)c1ccc(Br)cc1.

What is the InChIKey of 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate?

The InChIKey is UWBBDYGMYHFGJS-IBVKSMDESA-N. The full InChI is InChI=1S/C26H36BrFN2O6/c1-7-11-19(31)26(28,21(32)30-23(34)35-16-24(30,5)6)20(17-12-14-18(27)15-13-17)29-22(33)36-25(8-2,9-3)10-4/h12-15,20H,7-11,16H2,1-6H3,(H,29,33)/t20-,26+/m1/s1.

What are the key properties of 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate?

3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate has a molecular weight of 571.48 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethylpentan-3-yl N-[(1R,2R)-1-(4-bromophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxohexyl]carbamate is sourced from PubChem (CID 135064683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).