4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one

C14H16BrNO3 — CID 76787138

IUPAC4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
SMILESCC(CBr)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C14H16BrNO3/c1-10(8-15)13(17)16-12(9-19-14(16)18)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyZCALVARUZDTCMA-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.61
Rot. Bonds4

About 4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one

4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one (PubChem CID 76787138) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
PubChem CID76787138
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
SMILESCC(CBr)C(=O)N1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C14H16BrNO3/c1-10(8-15)13(17)16-12(9-19-14(16)18)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyZCALVARUZDTCMA-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.61
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

(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
(4S)-4-benzyl-3-[(2R,4R)-5-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 101262619
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4S)-4-benzyl-3-[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 58566621
(4S)-4-benzyl-3-[(2R)-3-diphenylphosphanyl-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 25266516
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
4-benzyl-3-(2-methyldecanoyl)-1,3-oxazolidin-2-one
CID 74430125
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one (CID 76787138) is 4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one is CC(CBr)C(=O)N1C(=O)OCC1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one?
The InChIKey is ZCALVARUZDTCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-10(8-15)13(17)16-12(9-19-14(16)18)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one?
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one has a molecular weight of 326.19 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 76787138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).