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

C30H36BrFN2O6 — CID 135064684

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-oxo-4-phenylbutyl]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-oxo-4-phenylbutyl]carbamate (PubChem CID 135064684) has the molecular formula C30H36BrFN2O6 and a molecular weight of 619.53 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-oxo-4-phenylbutyl]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-oxo-4-phenylbutyl]carbamate
• PubChem CID: 135064684
• Molecular Formula: C30H36BrFN2O6
• Molecular Weight: 619.53 g/mol
• Exact Mass: 618.17
• 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-oxo-4-phenylbutyl]carbamate
• SMILES: CCC(CC)(CC)OC(=O)N[C@H](c1ccc(Br)cc1)[C@@](F)(C(=O)Cc1ccccc1)C(=O)N1C(=O)OCC1(C)C
• InChI: InChI=1S/C30H36BrFN2O6/c1-6-29(7-2,8-3)40-26(37)33-24(21-14-16-22(31)17-15-21)30(32,23(35)18-20-12-10-9-11-13-20)25(36)34-27(38)39-19-28(34,4)5/h9-17,24H,6-8,18-19H2,1-5H3,(H,33,37)/t24-,30+/m1/s1
• InChIKey: ADTFTQPDLYJYMK-HLADLETHSA-N
• XLogP: 6.46
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.53
LogP ≤ 5	6.46
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-oxo-4-phenylbutyl]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-oxo-4-phenylbutyl]carbamate (CID 135064684) 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-oxo-4-phenylbutyl]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-oxo-4-phenylbutyl]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-oxo-4-phenylbutyl]carbamate is CCC(CC)(CC)OC(=O)N[C@H](c1ccc(Br)cc1)[C@@](F)(C(=O)Cc1ccccc1)C(=O)N1C(=O)OCC1(C)C.

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-oxo-4-phenylbutyl]carbamate?

The InChIKey is ADTFTQPDLYJYMK-HLADLETHSA-N. The full InChI is InChI=1S/C30H36BrFN2O6/c1-6-29(7-2,8-3)40-26(37)33-24(21-14-16-22(31)17-15-21)30(32,23(35)18-20-12-10-9-11-13-20)25(36)34-27(38)39-19-28(34,4)5/h9-17,24H,6-8,18-19H2,1-5H3,(H,33,37)/t24-,30+/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-oxo-4-phenylbutyl]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-oxo-4-phenylbutyl]carbamate has a molecular weight of 619.53 g/mol, XLogP of 6.46, 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-oxo-4-phenylbutyl]carbamate is sourced from PubChem (CID 135064684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).