(2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid

C13H15NO4 — CID 77230305

IUPAC(2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid
SMILESC[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO4/c1-9-12(13(16)17)14(11(15)8-18-9)7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyUWKSAFKXCAKKDJ-SKDRFNHKSA-N
MW249.27 g/mol
LogP0.89
Rot. Bonds3

About (2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid

(2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid (PubChem CID 77230305) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid
PubChem CID77230305
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid
SMILESC[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO4/c1-9-12(13(16)17)14(11(15)8-18-9)7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyUWKSAFKXCAKKDJ-SKDRFNHKSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid?
The IUPAC name of (2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid (CID 77230305) is (2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid is C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid?
The InChIKey is UWKSAFKXCAKKDJ-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-12(13(16)17)14(11(15)8-18-9)7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,16,17)/t9-,12+/m1/s1.
What are the key properties of (2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid?
(2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid is sourced from PubChem (CID 77230305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).