(2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate

C20H19NO5 — CID 166698881

IUPAC(2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(C(=O)OC(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c(C)c1
InChIInChI=1S/C20H19NO5/c1-13-8-9-17(14(2)10-13)18(22)26-20(24)21-16(12-25-19(21)23)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3/t16-/m1/s1
InChIKeyRWSJQMJCCIFFDV-MRXNPFEDSA-N
MW353.37 g/mol
LogP3.64
Rot. Bonds3

About (2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate

(2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 166698881) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID166698881
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(C(=O)OC(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c(C)c1
InChIInChI=1S/C20H19NO5/c1-13-8-9-17(14(2)10-13)18(22)26-20(24)21-16(12-25-19(21)23)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3/t16-/m1/s1
InChIKeyRWSJQMJCCIFFDV-MRXNPFEDSA-N
XLogP3.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of (2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate (CID 166698881) is (2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for (2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for (2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate is Cc1ccc(C(=O)OC(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c(C)c1.
What is the InChIKey of (2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is RWSJQMJCCIFFDV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19NO5/c1-13-8-9-17(14(2)10-13)18(22)26-20(24)21-16(12-25-19(21)23)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate?
(2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 166698881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).