(4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C27H42FNO3 — CID 16720436

IUPAC(4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC[C@@H](F)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C27H42FNO3/c1-4-5-6-7-8-9-10-11-12-13-17-20-24(28)21(2)26(30)29-22(3)25(32-27(29)31)23-18-15-14-16-19-23/h14-16,18-19,21-22,24-25H,4-13,17,20H2,1-3H3/t21-,22-,24-,25-/m1/s1
InChIKeySDHZEGDQPCIAFU-WMMXXEOUSA-N
MW447.64 g/mol
LogP7.77
Rot. Bonds15

About (4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 16720436) has the molecular formula C27H42FNO3 and a molecular weight of 447.64 g/mol. Its IUPAC name is (4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID16720436
Molecular FormulaC27H42FNO3
Molecular Weight447.64 g/mol
Exact Mass447.31
IUPAC Name(4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC[C@@H](F)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C27H42FNO3/c1-4-5-6-7-8-9-10-11-12-13-17-20-24(28)21(2)26(30)29-22(3)25(32-27(29)31)23-18-15-14-16-19-23/h14-16,18-19,21-22,24-25H,4-13,17,20H2,1-3H3/t21-,22-,24-,25-/m1/s1
InChIKeySDHZEGDQPCIAFU-WMMXXEOUSA-N
XLogP7.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-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

(4R,5S)-4-methyl-3-[(2R)-2-methylheptanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 69090577
2-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl)octanoic acid
CID 142774649
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10469525
(4R,5S)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 12684921
(4S,5R)-3-[(2S)-2-fluoro-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055387
3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile
CID 118499354
(4R,5R)-4-methyl-5-phenyl-3-[(2R,4R)-2,4,8-trimethylnonanoyl]-1,3-oxazolidin-2-one
CID 91025395
4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one
CID 14470147
(4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57040880
(4R,5S)-3-[(2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11176533
(4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 139070120
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylhexanoyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10522990

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 16720436) is (4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CCCCCCCCCCCCC[C@@H](F)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is SDHZEGDQPCIAFU-WMMXXEOUSA-N. The full InChI is InChI=1S/C27H42FNO3/c1-4-5-6-7-8-9-10-11-12-13-17-20-24(28)21(2)26(30)29-22(3)25(32-27(29)31)23-18-15-14-16-19-23/h14-16,18-19,21-22,24-25H,4-13,17,20H2,1-3H3/t21-,22-,24-,25-/m1/s1.
What are the key properties of (4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 447.64 g/mol, XLogP of 7.77, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 16720436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).