(4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one

C9H14BrNO4 — CID 11208247

IUPAC(4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one
SMILESCC(=O)N1C(=O)O[C@@H](Br)[C@@H]1OC(C)(C)C
InChIInChI=1S/C9H14BrNO4/c1-5(12)11-7(15-9(2,3)4)6(10)14-8(11)13/h6-7H,1-4H3/t6-,7+/m1/s1
InChIKeyYPPRTQOQHISEOP-RQJHMYQMSA-N
MW280.12 g/mol
LogP1.85
Rot. Bonds1

About (4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one

(4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one (PubChem CID 11208247) has the molecular formula C9H14BrNO4 and a molecular weight of 280.12 g/mol. Its IUPAC name is (4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one
PubChem CID11208247
Molecular FormulaC9H14BrNO4
Molecular Weight280.12 g/mol
Exact Mass279.01
IUPAC Name(4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one
SMILESCC(=O)N1C(=O)O[C@@H](Br)[C@@H]1OC(C)(C)C
InChIInChI=1S/C9H14BrNO4/c1-5(12)11-7(15-9(2,3)4)6(10)14-8(11)13/h6-7H,1-4H3/t6-,7+/m1/s1
InChIKeyYPPRTQOQHISEOP-RQJHMYQMSA-N
XLogP1.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-4-chloro-5-(trichloromethyl)-1,3-oxazolidin-2-one
CID 13024480
(4S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
CID 58831683
(4R,5R)-1,3-diacetyl-4,5-ditert-butylimidazolidin-2-one
CID 101119809
tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate
CID 25222820
1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one
CID 14526752
(4S,5S)-1-acetyl-4-tert-butyl-5-methoxyimidazolidin-2-one
CID 101119798
acetyl 2-hydroxy-4-oxo-1,3-oxazetidine-3-carboxylate
CID 163614732
4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 77488885
1-acetyl-4,5-dimethoxy-3-(methoxymethyl)imidazolidin-2-one
CID 20823505
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 67346906
(3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 832248

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one (CID 11208247) is (4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one is CC(=O)N1C(=O)O[C@@H](Br)[C@@H]1OC(C)(C)C.
What is the InChIKey of (4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one?
The InChIKey is YPPRTQOQHISEOP-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14BrNO4/c1-5(12)11-7(15-9(2,3)4)6(10)14-8(11)13/h6-7H,1-4H3/t6-,7+/m1/s1.
What are the key properties of (4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one?
(4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one has a molecular weight of 280.12 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-acetyl-5-bromo-4-[(2-methylpropan-2-yl)oxy]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11208247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).