(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one

C15H18BrNO4 — CID 129098107

IUPAC(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
SMILESC=C(c1ccccc1)[C@H]1COC(=O)N1C(Br)OC(C)(C)O
InChIInChI=1S/C15H18BrNO4/c1-10(11-7-5-4-6-8-11)12-9-20-14(18)17(12)13(16)21-15(2,3)19/h4-8,12-13,19H,1,9H2,2-3H3/t12-,13?/m1/s1
InChIKeyJOZIPSPDQCYLDJ-PZORYLMUSA-N
MW356.22 g/mol
LogP2.94
Rot. Bonds5

About (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one

(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one (PubChem CID 129098107) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
PubChem CID129098107
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
SMILESC=C(c1ccccc1)[C@H]1COC(=O)N1C(Br)OC(C)(C)O
InChIInChI=1S/C15H18BrNO4/c1-10(11-7-5-4-6-8-11)12-9-20-14(18)17(12)13(16)21-15(2,3)19/h4-8,12-13,19H,1,9H2,2-3H3/t12-,13?/m1/s1
InChIKeyJOZIPSPDQCYLDJ-PZORYLMUSA-N
XLogP2.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202
N-(4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 140849838
(4S)-3-benzoyl-4-tert-butyl-1,3-oxazolidin-2-one
CID 10988617
(4S)-4-tert-butyl-3-[(Z)-2,3-diphenylbut-1-enyl]-1,3-oxazolidin-2-one
CID 101342379
methyl (1R,2S,3R,4S)-7-methyl-3-(1-phenylethenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10849738
4-[[2-(methylamino)-1-phenylpropoxy]methyl]-3-propan-2-yl-1,3-oxazolidin-2-one
CID 2794001
(4R)-2-oxo-3-trityl-1,3-oxazolidine-4-carboxylic acid
CID 146572104
(4S)-3-[(3R)-3-hydroxy-2,2-dimethylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134277901
(4R)-4-phenyl-3-[(1S)-1-trimethylsilyloxyethyl]-1,3-oxazolidin-2-one
CID 134936571
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-phenylethane-1,2-dione
CID 11832186
(4R)-4-(benzenesulfonyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
CID 102464759
(4S)-3-benzyl-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851402

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one (CID 129098107) is (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one is C=C(c1ccccc1)[C@H]1COC(=O)N1C(Br)OC(C)(C)O.
What is the InChIKey of (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one?
The InChIKey is JOZIPSPDQCYLDJ-PZORYLMUSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10(11-7-5-4-6-8-11)12-9-20-14(18)17(12)13(16)21-15(2,3)19/h4-8,12-13,19H,1,9H2,2-3H3/t12-,13?/m1/s1.
What are the key properties of (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one?
(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one has a molecular weight of 356.22 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 129098107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).