4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one

C20H20BrNO4 — CID 68773458

IUPAC4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OCC1Cc1ccccc1)[C@@H](O)c1cccc(Br)c1
InChIInChI=1S/C20H20BrNO4/c1-13(18(23)15-8-5-9-16(21)11-15)19(24)22-17(12-26-20(22)25)10-14-6-3-2-4-7-14/h2-9,11,13,17-18,23H,10,12H2,1H3/t13-,17?,18-/m1/s1
InChIKeyCNKQYCVSWVNQAV-IBAPBDAKSA-N
MW418.29 g/mol
LogP3.71
Rot. Bonds5

About 4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 68773458) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is 4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
PubChem CID68773458
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OCC1Cc1ccccc1)[C@@H](O)c1cccc(Br)c1
InChIInChI=1S/C20H20BrNO4/c1-13(18(23)15-8-5-9-16(21)11-15)19(24)22-17(12-26-20(22)25)10-14-6-3-2-4-7-14/h2-9,11,13,17-18,23H,10,12H2,1H3/t13-,17?,18-/m1/s1
InChIKeyCNKQYCVSWVNQAV-IBAPBDAKSA-N
XLogP3.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 11576507
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
(4R)-4-benzyl-3-[(E,2S,3S)-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11266657
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride
CID 173180549
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879
(4R)-4-benzyl-3-(4-fluoro-3-hydroxy-2-methylhex-4-enoyl)-1,3-oxazolidin-2-one
CID 57310574

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one (CID 68773458) is 4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OCC1Cc1ccccc1)[C@@H](O)c1cccc(Br)c1.
What is the InChIKey of 4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is CNKQYCVSWVNQAV-IBAPBDAKSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-13(18(23)15-8-5-9-16(21)11-15)19(24)22-17(12-26-20(22)25)10-14-6-3-2-4-7-14/h2-9,11,13,17-18,23H,10,12H2,1H3/t13-,17?,18-/m1/s1.
What are the key properties of 4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 418.29 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(2R,3R)-3-(3-bromophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68773458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).