(2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one

C19H19Br2NO2 — CID 141092203

IUPAC(2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one
SMILESC[C@@H](c1ccc(Br)cc1)[C@@H](Br)C(=O)N1COC[C@H]1c1ccccc1
InChIInChI=1S/C19H19Br2NO2/c1-13(14-7-9-16(20)10-8-14)18(21)19(23)22-12-24-11-17(22)15-5-3-2-4-6-15/h2-10,13,17-18H,11-12H2,1H3/t13-,17-,18+/m0/s1
InChIKeyYRUDAELKEOCSHN-DOPJRALCSA-N
MW453.17 g/mol
LogP4.87
Rot. Bonds4

About (2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one

(2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one (PubChem CID 141092203) has the molecular formula C19H19Br2NO2 and a molecular weight of 453.17 g/mol. Its IUPAC name is (2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one
PubChem CID141092203
Molecular FormulaC19H19Br2NO2
Molecular Weight453.17 g/mol
Exact Mass450.98
IUPAC Name(2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one
SMILESC[C@@H](c1ccc(Br)cc1)[C@@H](Br)C(=O)N1COC[C@H]1c1ccccc1
InChIInChI=1S/C19H19Br2NO2/c1-13(14-7-9-16(20)10-8-14)18(21)19(23)22-12-24-11-17(22)15-5-3-2-4-6-15/h2-10,13,17-18H,11-12H2,1H3/t13-,17-,18+/m0/s1
InChIKeyYRUDAELKEOCSHN-DOPJRALCSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.17
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one?
The IUPAC name of (2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one (CID 141092203) is (2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one.
What is the SMILES notation for (2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one?
The canonical SMILES for (2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one is C[C@@H](c1ccc(Br)cc1)[C@@H](Br)C(=O)N1COC[C@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one?
The InChIKey is YRUDAELKEOCSHN-DOPJRALCSA-N. The full InChI is InChI=1S/C19H19Br2NO2/c1-13(14-7-9-16(20)10-8-14)18(21)19(23)22-12-24-11-17(22)15-5-3-2-4-6-15/h2-10,13,17-18H,11-12H2,1H3/t13-,17-,18+/m0/s1.
What are the key properties of (2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one?
(2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one has a molecular weight of 453.17 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-bromo-3-(4-bromophenyl)-1-[(4R)-4-phenyl-1,3-oxazolidin-3-yl]butan-1-one is sourced from PubChem (CID 141092203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).