(4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one

C22H24BrNO4 — CID 15655656

IUPAC(4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)c1ccc([C@H](O)[C@@H](Br)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H24BrNO4/c1-22(2,3)16-11-9-15(10-12-16)19(25)18(23)20(26)24-17(13-28-21(24)27)14-7-5-4-6-8-14/h4-12,17-19,25H,13H2,1-3H3/t17-,18-,19+/m1/s1
InChIKeyXBCVTKLRIHRZKY-QRVBRYPASA-N
MW446.34 g/mol
LogP4.50
Rot. Bonds4

About (4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 15655656) has the molecular formula C22H24BrNO4 and a molecular weight of 446.34 g/mol. Its IUPAC name is (4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID15655656
Molecular FormulaC22H24BrNO4
Molecular Weight446.34 g/mol
Exact Mass445.09
IUPAC Name(4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)c1ccc([C@H](O)[C@@H](Br)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H24BrNO4/c1-22(2,3)16-11-9-15(10-12-16)19(25)18(23)20(26)24-17(13-28-21(24)27)14-7-5-4-6-8-14/h4-12,17-19,25H,13H2,1-3H3/t17-,18-,19+/m1/s1
InChIKeyXBCVTKLRIHRZKY-QRVBRYPASA-N
XLogP4.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 15655656) is (4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one is CC(C)(C)c1ccc([C@H](O)[C@@H](Br)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is XBCVTKLRIHRZKY-QRVBRYPASA-N. The full InChI is InChI=1S/C22H24BrNO4/c1-22(2,3)16-11-9-15(10-12-16)19(25)18(23)20(26)24-17(13-28-21(24)27)14-7-5-4-6-8-14/h4-12,17-19,25H,13H2,1-3H3/t17-,18-,19+/m1/s1.
What are the key properties of (4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 446.34 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 15655656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).