(4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one

C22H21Br2NO3 — CID 69371552

About (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 69371552) has the molecular formula C22H21Br2NO3 and a molecular weight of 507.22 g/mol. Its IUPAC name is (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 69371552
• Molecular Formula: C22H21Br2NO3
• Molecular Weight: 507.22 g/mol
• Exact Mass: 504.99
• IUPAC Name: (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
• SMILES: O=C1OC[C@@H](c2ccccc2)N1C(=O)[C@H](Br)[C@@H](CC1CC1)c1ccc(Br)cc1
• InChI: InChI=1S/C22H21Br2NO3/c23-17-10-8-15(9-11-17)18(12-14-6-7-14)20(24)21(26)25-19(13-28-22(25)27)16-4-2-1-3-5-16/h1-5,8-11,14,18-20H,6-7,12-13H2/t18-,19-,20+/m0/s1
• InChIKey: HQZXDGASAKSZIR-SLFFLAALSA-N
• XLogP: 5.82
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.22
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 69371552) is (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one is O=C1OC[C@@H](c2ccccc2)N1C(=O)[C@H](Br)[C@@H](CC1CC1)c1ccc(Br)cc1.

What is the InChIKey of (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The InChIKey is HQZXDGASAKSZIR-SLFFLAALSA-N. The full InChI is InChI=1S/C22H21Br2NO3/c23-17-10-8-15(9-11-17)18(12-14-6-7-14)20(24)21(26)25-19(13-28-22(25)27)16-4-2-1-3-5-16/h1-5,8-11,14,18-20H,6-7,12-13H2/t18-,19-,20+/m0/s1.

What are the key properties of (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one?

(4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 507.22 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 69371552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).