(4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C19H17BrClNO4 — CID 54129710

IUPAC(4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](Br)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17BrClNO4/c1-11-17(13-5-3-2-4-6-13)26-19(25)22(11)18(24)15(20)16(23)12-7-9-14(21)10-8-12/h2-11,15-17,23H,1H3/t11-,15-,16+,17-/m0/s1
InChIKeyNTMLIDXTODDMMD-UQCMEYCASA-N
MW438.71 g/mol
LogP4.25
Rot. Bonds4

About (4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 54129710) has the molecular formula C19H17BrClNO4 and a molecular weight of 438.71 g/mol. Its IUPAC name is (4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID54129710
Molecular FormulaC19H17BrClNO4
Molecular Weight438.71 g/mol
Exact Mass437.00
IUPAC Name(4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](Br)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17BrClNO4/c1-11-17(13-5-3-2-4-6-13)26-19(25)22(11)18(24)15(20)16(23)12-7-9-14(21)10-8-12/h2-11,15-17,23H,1H3/t11-,15-,16+,17-/m0/s1
InChIKeyNTMLIDXTODDMMD-UQCMEYCASA-N
XLogP4.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.71
LogP ≤ 54.25
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,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 54129710) is (4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](Br)[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is NTMLIDXTODDMMD-UQCMEYCASA-N. The full InChI is InChI=1S/C19H17BrClNO4/c1-11-17(13-5-3-2-4-6-13)26-19(25)22(11)18(24)15(20)16(23)12-7-9-14(21)10-8-12/h2-11,15-17,23H,1H3/t11-,15-,16+,17-/m0/s1.
What are the key properties of (4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 438.71 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 54129710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).