[(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate

C25H21NO4 — CID 10787095

IUPAC[(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NO4/c27-23(19-12-6-2-7-13-19)26-22(17-30-25(29)20-14-8-3-9-15-20)21(24(26)28)16-18-10-4-1-5-11-18/h1-15,21-22H,16-17H2/t21-,22+/m0/s1
InChIKeySEONJCXZDKKLRX-FCHUYYIVSA-N
MW399.45 g/mol
LogP3.75
Rot. Bonds6

About [(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate

[(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate (PubChem CID 10787095) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is [(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
PubChem CID10787095
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name[(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NO4/c27-23(19-12-6-2-7-13-19)26-22(17-30-25(29)20-14-8-3-9-15-20)21(24(26)28)16-18-10-4-1-5-11-18/h1-15,21-22H,16-17H2/t21-,22+/m0/s1
InChIKeySEONJCXZDKKLRX-FCHUYYIVSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate (CID 10787095) is [(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate is O=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
The InChIKey is SEONJCXZDKKLRX-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H21NO4/c27-23(19-12-6-2-7-13-19)26-22(17-30-25(29)20-14-8-3-9-15-20)21(24(26)28)16-18-10-4-1-5-11-18/h1-15,21-22H,16-17H2/t21-,22+/m0/s1.
What are the key properties of [(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
[(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate has a molecular weight of 399.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate is sourced from PubChem (CID 10787095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).