methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate

C13H15NO4 — CID 101216623

IUPACmethyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)OCN1C(=O)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-9-11(13(16)17-2)14(8-18-9)12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-,11+/m1/s1
InChIKeyCSIDNARBRDHAOQ-KOLCDFICSA-N
MW249.27 g/mol
LogP1.05
Rot. Bonds2

About methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate

methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate (PubChem CID 101216623) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate
PubChem CID101216623
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)OCN1C(=O)c1ccccc1
InChIInChI=1S/C13H15NO4/c1-9-11(13(16)17-2)14(8-18-9)12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-,11+/m1/s1
InChIKeyCSIDNARBRDHAOQ-KOLCDFICSA-N
XLogP1.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate (CID 101216623) is methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate is COC(=O)[C@@H]1[C@@H](C)OCN1C(=O)c1ccccc1.
What is the InChIKey of methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate?
The InChIKey is CSIDNARBRDHAOQ-KOLCDFICSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-11(13(16)17-2)14(8-18-9)12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate?
methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-3-benzoyl-5-methyl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 101216623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).