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

C19H17BrFNO4 — CID 54130952

IUPAC(4S,5R)-3-[(2S,3R)-2-bromo-3-(2-fluorophenyl)-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)c1ccccc1F
InChIInChI=1S/C19H17BrFNO4/c1-11-17(12-7-3-2-4-8-12)26-19(25)22(11)18(24)15(20)16(23)13-9-5-6-10-14(13)21/h2-11,15-17,23H,1H3/t11-,15-,16+,17-/m0/s1
InChIKeyNUIDWCIPOFTFQM-UQCMEYCASA-N
MW422.25 g/mol
LogP3.73
Rot. Bonds4

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

(4S,5R)-3-[(2S,3R)-2-bromo-3-(2-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 54130952) has the molecular formula C19H17BrFNO4 and a molecular weight of 422.25 g/mol. Its IUPAC name is (4S,5R)-3-[(2S,3R)-2-bromo-3-(2-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[(2S,3R)-2-bromo-3-(2-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID54130952
Molecular FormulaC19H17BrFNO4
Molecular Weight422.25 g/mol
Exact Mass421.03
IUPAC Name(4S,5R)-3-[(2S,3R)-2-bromo-3-(2-fluorophenyl)-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)c1ccccc1F
InChIInChI=1S/C19H17BrFNO4/c1-11-17(12-7-3-2-4-8-12)26-19(25)22(11)18(24)15(20)16(23)13-9-5-6-10-14(13)21/h2-11,15-17,23H,1H3/t11-,15-,16+,17-/m0/s1
InChIKeyNUIDWCIPOFTFQM-UQCMEYCASA-N
XLogP3.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.73
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-(2-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[(2S,3R)-2-bromo-3-(2-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 54130952) is (4S,5R)-3-[(2S,3R)-2-bromo-3-(2-fluorophenyl)-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-(2-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[(2S,3R)-2-bromo-3-(2-fluorophenyl)-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)c1ccccc1F.
What is the InChIKey of (4S,5R)-3-[(2S,3R)-2-bromo-3-(2-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is NUIDWCIPOFTFQM-UQCMEYCASA-N. The full InChI is InChI=1S/C19H17BrFNO4/c1-11-17(12-7-3-2-4-8-12)26-19(25)22(11)18(24)15(20)16(23)13-9-5-6-10-14(13)21/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-(2-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[(2S,3R)-2-bromo-3-(2-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 422.25 g/mol, XLogP of 3.73, 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-(2-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 54130952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).