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

C19H18BrNO3 — CID 10023128

IUPAC(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](c1ccccc1)[C@H](Br)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C19H18BrNO3/c1-13(14-8-4-2-5-9-14)17(20)18(22)21-16(12-24-19(21)23)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-,16-,17+/m1/s1
InChIKeySKCCGTVXHVZQHZ-XYPHTWIQSA-N
MW388.26 g/mol
LogP4.27
Rot. Bonds4

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

(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 10023128) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is (4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID10023128
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](c1ccccc1)[C@H](Br)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C19H18BrNO3/c1-13(14-8-4-2-5-9-14)17(20)18(22)21-16(12-24-19(21)23)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-,16-,17+/m1/s1
InChIKeySKCCGTVXHVZQHZ-XYPHTWIQSA-N
XLogP4.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(2R,3R)-1,4-bis[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2,3-diphenylbutane-1,4-dione
CID 10482928
(4R)-3-[(2S,3R)-2-bromo-3-(4-bromophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063274
(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063290
(4S)-3-[(2R,3S)-2-bromo-3-(4-tert-butylphenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15655656
(4S)-4-phenyl-3-[(2R)-2-[(1S)-1-phenylethyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 126708215
(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10961002
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(4R)-3-[(2R,3R)-2-bromo-3-(2-bromophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063279
(4R)-3-[(2R,3S)-2-bromo-3-(4-bromophenyl)-4-cyclopropylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 69371552
(4S)-3-[(2S)-2-[(1R)-1-hydroxyethyl]hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134837890
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 10023128) is (4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one is C[C@H](c1ccccc1)[C@H](Br)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is SKCCGTVXHVZQHZ-XYPHTWIQSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-13(14-8-4-2-5-9-14)17(20)18(22)21-16(12-24-19(21)23)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-,16-,17+/m1/s1.
What are the key properties of (4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 388.26 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10023128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).