(4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C15H18BrNO4 — CID 14527941

IUPAC(4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](Br)[C@H](O)c1ccccc1
InChIInChI=1S/C15H18BrNO4/c1-9(2)11-8-21-15(20)17(11)14(19)12(16)13(18)10-6-4-3-5-7-10/h3-7,9,11-13,18H,8H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeySDIFBHFIISBFMN-FRRDWIJNSA-N
MW356.22 g/mol
LogP2.49
Rot. Bonds4

About (4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 14527941) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is (4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID14527941
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name(4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](Br)[C@H](O)c1ccccc1
InChIInChI=1S/C15H18BrNO4/c1-9(2)11-8-21-15(20)17(11)14(19)12(16)13(18)10-6-4-3-5-7-10/h3-7,9,11-13,18H,8H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeySDIFBHFIISBFMN-FRRDWIJNSA-N
XLogP2.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
(4R)-4-benzyl-3-[(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 176430323
(4S)-3-[(3R)-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10731230
(4S)-3-[(2R,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 12194640
(4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one
CID 101030323
(5R)-5-(bromomethyl)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrrolidin-2-one
CID 101428131
(4S)-4-Benzyl-3[(2S,3R)-(3-hydroxy-2-methylpentanoyl)]oxazolidin-2-on
CID 11022653
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 11953396
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 12099261
(4S)-4-benzyl-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 15349603

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 14527941) is (4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](Br)[C@H](O)c1ccccc1.
What is the InChIKey of (4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is SDIFBHFIISBFMN-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-9(2)11-8-21-15(20)17(11)14(19)12(16)13(18)10-6-4-3-5-7-10/h3-7,9,11-13,18H,8H2,1-2H3/t11-,12+,13-/m1/s1.
What are the key properties of (4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 356.22 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 14527941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).