(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C12H12BrNO3 — CID 10379906

IUPAC(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CBr
InChIInChI=1S/C12H12BrNO3/c1-8-11(9-5-3-2-4-6-9)17-12(16)14(8)10(15)7-13/h2-6,8,11H,7H2,1H3/t8-,11-/m0/s1
InChIKeyPQQFQURPXMYVCA-KWQFWETISA-N
MW298.14 g/mol
LogP2.49
Rot. Bonds2

About (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 10379906) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID10379906
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CBr
InChIInChI=1S/C12H12BrNO3/c1-8-11(9-5-3-2-4-6-9)17-12(16)14(8)10(15)7-13/h2-6,8,11H,7H2,1H3/t8-,11-/m0/s1
InChIKeyPQQFQURPXMYVCA-KWQFWETISA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 10379906) is (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)CBr.
What is the InChIKey of (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is PQQFQURPXMYVCA-KWQFWETISA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-8-11(9-5-3-2-4-6-9)17-12(16)14(8)10(15)7-13/h2-6,8,11H,7H2,1H3/t8-,11-/m0/s1.
What are the key properties of (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 298.14 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(2-bromoacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10379906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).