(4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C18H15BrN2O6 — CID 15655661

IUPAC(4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccccc2)N1C(=O)[C@H](Br)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15BrN2O6/c19-15(16(22)12-6-8-13(9-7-12)21(25)26)17(23)20-14(10-27-18(20)24)11-4-2-1-3-5-11/h1-9,14-16,22H,10H2/t14-,15-,16+/m1/s1
InChIKeyBIGIMFJZBINUPX-OAGGEKHMSA-N
MW435.23 g/mol
LogP3.11
Rot. Bonds5

About (4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 15655661) has the molecular formula C18H15BrN2O6 and a molecular weight of 435.23 g/mol. Its IUPAC name is (4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID15655661
Molecular FormulaC18H15BrN2O6
Molecular Weight435.23 g/mol
Exact Mass434.01
IUPAC Name(4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccccc2)N1C(=O)[C@H](Br)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15BrN2O6/c19-15(16(22)12-6-8-13(9-7-12)21(25)26)17(23)20-14(10-27-18(20)24)11-4-2-1-3-5-11/h1-9,14-16,22H,10H2/t14-,15-,16+/m1/s1
InChIKeyBIGIMFJZBINUPX-OAGGEKHMSA-N
XLogP3.11
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one
CID 101408922
(4S)-4-benzyl-3-[(2S,3S)-3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 23615136
N-benzyl-2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 67352100
N-benzyl-2-bromo-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 67352702
2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1S)-1-phenylethyl]acetamide
CID 67353780
2-bromo-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide
CID 67353851
2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1R)-1-phenylethyl]acetamide
CID 67354576
2-bromo-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-[(1S)-1-phenylethyl]acetamide
CID 67354720
(4S)-4-benzyl-3-[3-[4-(dimethylamino)phenyl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 69424246
N-benzyl-2-bromo-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 77271671
(4-nitrophenyl)methyl (2S)-2-[benzyl(methyl)carbamoyl]-3-hydroxypyrrolidine-1-carboxylate
CID 140081143
(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 1102595

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 15655661) is (4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccccc2)N1C(=O)[C@H](Br)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is BIGIMFJZBINUPX-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H15BrN2O6/c19-15(16(22)12-6-8-13(9-7-12)21(25)26)17(23)20-14(10-27-18(20)24)11-4-2-1-3-5-11/h1-9,14-16,22H,10H2/t14-,15-,16+/m1/s1.
What are the key properties of (4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 435.23 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 15655661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).