benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate

C19H18INO4 — CID 156678944

IUPACbenzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@]1(CI)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H18INO4/c1-19(13-20)17(22)25-16(15-10-6-3-7-11-15)21(19)18(23)24-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3/t16-,19+/m0/s1
InChIKeyRMDXPXZFXYCXOT-QFBILLFUSA-N
MW451.26 g/mol
LogP4.07
Rot. Bonds4

About benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 156678944) has the molecular formula C19H18INO4 and a molecular weight of 451.26 g/mol. Its IUPAC name is benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID156678944
Molecular FormulaC19H18INO4
Molecular Weight451.26 g/mol
Exact Mass451.03
IUPAC Namebenzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@]1(CI)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H18INO4/c1-19(13-20)17(22)25-16(15-10-6-3-7-11-15)21(19)18(23)24-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3/t16-,19+/m0/s1
InChIKeyRMDXPXZFXYCXOT-QFBILLFUSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 140762763
benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 23626667
benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 15719211
(2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
CID 175451639
benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 89091024
benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 97305422
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
ethyl (2S,4S)-5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11530420
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
2-[(3-benzoyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidin-4-yl)methyl]isoindole-1,3-dione
CID 58506468

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (CID 156678944) is benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is C[C@@]1(CI)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RMDXPXZFXYCXOT-QFBILLFUSA-N. The full InChI is InChI=1S/C19H18INO4/c1-19(13-20)17(22)25-16(15-10-6-3-7-11-15)21(19)18(23)24-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3/t16-,19+/m0/s1.
What are the key properties of benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 451.26 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 156678944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).