(2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid

C13H15NO4 — CID 69174085

IUPAC(2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@]1(C)C(=O)O
InChIInChI=1S/C13H15NO4/c1-13(12(16)17)10(18-2)11(15)14(13)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,16,17)/t10-,13+/m1/s1
InChIKeySGCDIBNYDUYOJK-MFKMUULPSA-N
MW249.27 g/mol
LogP0.89
Rot. Bonds4

About (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid

(2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid (PubChem CID 69174085) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid
PubChem CID69174085
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid
SMILESCO[C@@H]1C(=O)N(Cc2ccccc2)[C@]1(C)C(=O)O
InChIInChI=1S/C13H15NO4/c1-13(12(16)17)10(18-2)11(15)14(13)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,16,17)/t10-,13+/m1/s1
InChIKeySGCDIBNYDUYOJK-MFKMUULPSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Analyze (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid (CID 69174085) is (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid is CO[C@@H]1C(=O)N(Cc2ccccc2)[C@]1(C)C(=O)O.
What is the InChIKey of (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid?
The InChIKey is SGCDIBNYDUYOJK-MFKMUULPSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(12(16)17)10(18-2)11(15)14(13)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,16,17)/t10-,13+/m1/s1.
What are the key properties of (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid?
(2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 69174085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).