(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one

C15H18BrNO3 — CID 14604024

IUPAC(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H](Br)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H18BrNO3/c1-10(2)13(16)14(18)17-12(9-20-15(17)19)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyCOLCJXLABWOFRK-STQMWFEESA-N
MW340.22 g/mol
LogP3.00
Rot. Bonds4

About (4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one (PubChem CID 14604024) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
PubChem CID14604024
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H](Br)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H18BrNO3/c1-10(2)13(16)14(18)17-12(9-20-15(17)19)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyCOLCJXLABWOFRK-STQMWFEESA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride
CID 173180549
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4R)-4-benzyl-3-(4-methyl-3-phenylpentanoyl)-1,3-oxazolidin-2-one
CID 100948287

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one (CID 14604024) is (4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one is CC(C)[C@H](Br)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is COLCJXLABWOFRK-STQMWFEESA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10(2)13(16)14(18)17-12(9-20-15(17)19)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 340.22 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 14604024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).