methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate

C15H18FNO4 — CID 11277841

IUPACmethyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(F)[C@@H](C)OC(C)(C)N1C(=O)c1ccccc1
InChIInChI=1S/C15H18FNO4/c1-10-15(16,13(19)20-4)17(14(2,3)21-10)12(18)11-8-6-5-7-9-11/h5-10H,1-4H3/t10-,15+/m1/s1
InChIKeyLBDHGCHCHOQQJH-BMIGLBTASA-N
MW295.31 g/mol
LogP2.12
Rot. Bonds2

About methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate

methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate (PubChem CID 11277841) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
PubChem CID11277841
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Namemethyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(F)[C@@H](C)OC(C)(C)N1C(=O)c1ccccc1
InChIInChI=1S/C15H18FNO4/c1-10-15(16,13(19)20-4)17(14(2,3)21-10)12(18)11-8-6-5-7-9-11/h5-10H,1-4H3/t10-,15+/m1/s1
InChIKeyLBDHGCHCHOQQJH-BMIGLBTASA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate
CID 166446380
methyl (4S,5R)-3-benzoyl-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
CID 11346457
methyl (4R,5R)-1-benzoyl-2,4,5-trimethyl-4H-imidazole-5-carboxylate
CID 15885775
[2,2-difluoro-3,3-bis(trifluoromethyl)aziridin-1-yl]-phenylmethanone
CID 569308
methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095289
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl (1R,2R,4S,5S,6R)-2-benzoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 160790523
(1-benzoyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate
CID 139992173
methyl (2R,3S)-3-benzoyl-2-phenyloxirane-2-carboxylate
CID 132961943
methyl 8-benzoyl-3-phenyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15758871
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
CID 151500520

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate (CID 11277841) is methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate is COC(=O)[C@]1(F)[C@@H](C)OC(C)(C)N1C(=O)c1ccccc1.
What is the InChIKey of methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate?
The InChIKey is LBDHGCHCHOQQJH-BMIGLBTASA-N. The full InChI is InChI=1S/C15H18FNO4/c1-10-15(16,13(19)20-4)17(14(2,3)21-10)12(18)11-8-6-5-7-9-11/h5-10H,1-4H3/t10-,15+/m1/s1.
What are the key properties of methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate?
methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate has a molecular weight of 295.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 11277841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).