(4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one

C17H20BrNO5 — CID 101030323

IUPAC(4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H](Br)[C@@H]1CC[C@@H](CO)O1
InChIInChI=1S/C17H20BrNO5/c18-15(14-7-6-13(9-20)24-14)16(21)19-12(10-23-17(19)22)8-11-4-2-1-3-5-11/h1-5,12-15,20H,6-10H2/t12-,13+,14+,15+/m1/s1
InChIKeyMCNMMHMKZHGGQQ-QPSCCSFWSA-N
MW398.25 g/mol
LogP1.88
Rot. Bonds5

About (4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one (PubChem CID 101030323) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one
PubChem CID101030323
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Name(4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H](Br)[C@@H]1CC[C@@H](CO)O1
InChIInChI=1S/C17H20BrNO5/c18-15(14-7-6-13(9-20)24-14)16(21)19-12(10-23-17(19)22)8-11-4-2-1-3-5-11/h1-5,12-15,20H,6-10H2/t12-,13+,14+,15+/m1/s1
InChIKeyMCNMMHMKZHGGQQ-QPSCCSFWSA-N
XLogP1.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-[(2R,3R,4S,6S)-3,7-dihydroxy-4-methoxy-2,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 137646396
(4S)-3-[(2R,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 12194640
(4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14527941
(4S)-4-benzyl-3-[(2R)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030321
(4R)-4-benzyl-3-[(2S)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030324
(4S)-4-benzyl-3-[(2R)-2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030325
(4S)-4-Benzyl-3[(2S,3R)-(3-hydroxy-2-methylpentanoyl)]oxazolidin-2-on
CID 11022653
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 12099261
(4R)-4-benzyl-3-[(2R,3S,4R,6E,8E)-3-hydroxy-2,4-dimethyldeca-6,8-dienoyl]-1,3-oxazolidin-2-one
CID 89857080
S-4-benzyl-3-((S)-3-hydroxy-2,2-dimethyloctanoyl)oxazolidin-2-one
CID 124079542
R-4-benzyl-3-((R)-3-hydroxy-2,2-dimethyloctanoyl)oxazolidin-2-one
CID 124079543
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 11439847

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one (CID 101030323) is (4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one is O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H](Br)[C@@H]1CC[C@@H](CO)O1.
What is the InChIKey of (4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one?
The InChIKey is MCNMMHMKZHGGQQ-QPSCCSFWSA-N. The full InChI is InChI=1S/C17H20BrNO5/c18-15(14-7-6-13(9-20)24-14)16(21)19-12(10-23-17(19)22)8-11-4-2-1-3-5-11/h1-5,12-15,20H,6-10H2/t12-,13+,14+,15+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one has a molecular weight of 398.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2S)-2-bromo-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 101030323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).