methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate

C13H14O4 — CID 102364670

IUPACmethyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)O[C@]1(C)c1ccccc1
InChIInChI=1S/C13H14O4/c1-13(9-6-4-3-5-7-9)10(12(15)16-2)8-11(14)17-13/h3-7,10H,8H2,1-2H3/t10-,13+/m0/s1
InChIKeyVTWHUUZLPZAUHY-GXFFZTMASA-N
MW234.25 g/mol
LogP1.64
Rot. Bonds2

About methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate

methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate (PubChem CID 102364670) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
PubChem CID102364670
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)O[C@]1(C)c1ccccc1
InChIInChI=1S/C13H14O4/c1-13(9-6-4-3-5-7-9)10(12(15)16-2)8-11(14)17-13/h3-7,10H,8H2,1-2H3/t10-,13+/m0/s1
InChIKeyVTWHUUZLPZAUHY-GXFFZTMASA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-2-(3-methoxyphenyl)-2-methyl-5-oxooxolane-3-carboxylate
CID 101240167
N-(3,4-dichlorophenyl)-2-methyl-5-oxo-2-phenyloxolane-3-carboxamide
CID 134103282
ethyl (2R,3S)-2-(2-methoxyphenyl)-2-methyl-5-oxooxolane-3-carboxylate
CID 101240165
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
(3S)-2,2-dimethyl-5-oxo-N-phenyloxolane-3-carboxamide
CID 929902
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
dimethyl 5,5-diphenylpyrrolidine-2,4-dicarboxylate
CID 134612623
methyl 2-phenyl-2-pyrrol-1-ylcyclopropane-1-carboxylate
CID 134918881
tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 10647641
methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate
CID 134971092
methyl 5-methyl-2-oxo-5-phenylcyclohexane-1-carboxylate
CID 15701403
ethyl N-[(3S)-5-oxo-2,2-diphenyloxolan-3-yl]carbamate
CID 101097406

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate (CID 102364670) is methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate is COC(=O)[C@@H]1CC(=O)O[C@]1(C)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The InChIKey is VTWHUUZLPZAUHY-GXFFZTMASA-N. The full InChI is InChI=1S/C13H14O4/c1-13(9-6-4-3-5-7-9)10(12(15)16-2)8-11(14)17-13/h3-7,10H,8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate is sourced from PubChem (CID 102364670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).