(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one

C21H22BrNO4 — CID 10961002

IUPAC(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@H](C)[C@H](Br)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C21H22BrNO4/c1-13-11-16(26-3)9-10-17(13)14(2)19(22)20(24)23-18(12-27-21(23)25)15-7-5-4-6-8-15/h4-11,14,18-19H,12H2,1-3H3/t14-,18+,19-/m0/s1
InChIKeyYPXLYMRZNMNZGG-KYNGSXCRSA-N
MW432.31 g/mol
LogP4.59
Rot. Bonds5

About (4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 10961002) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID10961002
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Name(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1ccc([C@H](C)[C@H](Br)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C21H22BrNO4/c1-13-11-16(26-3)9-10-17(13)14(2)19(22)20(24)23-18(12-27-21(23)25)15-7-5-4-6-8-15/h4-11,14,18-19H,12H2,1-3H3/t14-,18+,19-/m0/s1
InChIKeyYPXLYMRZNMNZGG-KYNGSXCRSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-3-[(3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102004114
(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10023128
(4R)-3-[(2R,3R)-2-bromo-3-(2-bromophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063279
3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6293644
(4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 99946142
(4R)-3-[2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 135238850
imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium
CID 126957979
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(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
ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate
CID 40557639

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 10961002) is (4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one is COc1ccc([C@H](C)[C@H](Br)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)c(C)c1.
What is the InChIKey of (4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is YPXLYMRZNMNZGG-KYNGSXCRSA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-13-11-16(26-3)9-10-17(13)14(2)19(22)20(24)23-18(12-27-21(23)25)15-7-5-4-6-8-15/h4-11,14,18-19H,12H2,1-3H3/t14-,18+,19-/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 432.31 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10961002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).