(2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione

C13H15NO3 — CID 22216391

IUPAC(2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione
SMILESC[C@@H]1[C@@H](c2ccccc2)OC(=O)CC(=O)N1C
InChIInChI=1S/C13H15NO3/c1-9-13(10-6-4-3-5-7-10)17-12(16)8-11(15)14(9)2/h3-7,9,13H,8H2,1-2H3/t9-,13+/m1/s1
InChIKeyVWGLSJADRJXISE-RNCFNFMXSA-N
MW233.27 g/mol
LogP1.52
Rot. Bonds1

About (2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione

(2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione (PubChem CID 22216391) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione.

Molecular Properties

Compound Name(2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione
PubChem CID22216391
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione
SMILESC[C@@H]1[C@@H](c2ccccc2)OC(=O)CC(=O)N1C
InChIInChI=1S/C13H15NO3/c1-9-13(10-6-4-3-5-7-10)17-12(16)8-11(15)14(9)2/h3-7,9,13H,8H2,1-2H3/t9-,13+/m1/s1
InChIKeyVWGLSJADRJXISE-RNCFNFMXSA-N
XLogP1.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione?
The IUPAC name of (2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione (CID 22216391) is (2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione.
What is the SMILES notation for (2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione?
The canonical SMILES for (2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione is C[C@@H]1[C@@H](c2ccccc2)OC(=O)CC(=O)N1C.
What is the InChIKey of (2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione?
The InChIKey is VWGLSJADRJXISE-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-13(10-6-4-3-5-7-10)17-12(16)8-11(15)14(9)2/h3-7,9,13H,8H2,1-2H3/t9-,13+/m1/s1.
What are the key properties of (2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione?
(2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione has a molecular weight of 233.27 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione is sourced from PubChem (CID 22216391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).