(2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid

C12H12INO4 — CID 175451639

IUPAC(2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(CI)C(=O)O[C@H](c2ccccc2)N1C(=O)O
InChIInChI=1S/C12H12INO4/c1-12(7-13)10(15)18-9(14(12)11(16)17)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,17)/t9-,12?/m1/s1
InChIKeyWEKFNEUEVIQHTO-PKEIRNPWSA-N
MW361.14 g/mol
LogP2.42
Rot. Bonds2

About (2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid

(2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 175451639) has the molecular formula C12H12INO4 and a molecular weight of 361.14 g/mol. Its IUPAC name is (2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID175451639
Molecular FormulaC12H12INO4
Molecular Weight361.14 g/mol
Exact Mass360.98
IUPAC Name(2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(CI)C(=O)O[C@H](c2ccccc2)N1C(=O)O
InChIInChI=1S/C12H12INO4/c1-12(7-13)10(15)18-9(14(12)11(16)17)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,17)/t9-,12?/m1/s1
InChIKeyWEKFNEUEVIQHTO-PKEIRNPWSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 156678944
benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 140762763
5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylic acid
CID 69419771
2-[(3-benzoyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidin-4-yl)methyl]isoindole-1,3-dione
CID 58506468
tert-butyl 2-[(2S,4R)-3-benzoyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidin-4-yl]acetate
CID 134870526
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
(2S)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
CID 175451609
methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 134943835
ethyl (2S,4S)-5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11530420
4-hydroxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 134890192
bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate
CID 1043800

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid (CID 175451639) is (2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid is CC1(CI)C(=O)O[C@H](c2ccccc2)N1C(=O)O.
What is the InChIKey of (2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is WEKFNEUEVIQHTO-PKEIRNPWSA-N. The full InChI is InChI=1S/C12H12INO4/c1-12(7-13)10(15)18-9(14(12)11(16)17)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,17)/t9-,12?/m1/s1.
What are the key properties of (2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid?
(2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 361.14 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 175451639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).