(1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one

C13H17O2P — CID 11905158

IUPAC(1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one
SMILESC[C@@H]1CC(=O)[C@@H](C)C[P@@]1(=O)c1ccccc1
InChIInChI=1S/C13H17O2P/c1-10-9-16(15,11(2)8-13(10)14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/t10-,11+,16-/m0/s1
InChIKeyQEYLIZRHTPFMRZ-USBNGQNGSA-N
MW236.25 g/mol
LogP2.67
Rot. Bonds1

About (1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one

(1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one (PubChem CID 11905158) has the molecular formula C13H17O2P and a molecular weight of 236.25 g/mol. Its IUPAC name is (1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one.

Molecular Properties

Compound Name(1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one
PubChem CID11905158
Molecular FormulaC13H17O2P
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name(1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one
SMILESC[C@@H]1CC(=O)[C@@H](C)C[P@@]1(=O)c1ccccc1
InChIInChI=1S/C13H17O2P/c1-10-9-16(15,11(2)8-13(10)14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/t10-,11+,16-/m0/s1
InChIKeyQEYLIZRHTPFMRZ-USBNGQNGSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one 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 (1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one?
The IUPAC name of (1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one (CID 11905158) is (1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one.
What is the SMILES notation for (1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one?
The canonical SMILES for (1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one is C[C@@H]1CC(=O)[C@@H](C)C[P@@]1(=O)c1ccccc1.
What is the InChIKey of (1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one?
The InChIKey is QEYLIZRHTPFMRZ-USBNGQNGSA-N. The full InChI is InChI=1S/C13H17O2P/c1-10-9-16(15,11(2)8-13(10)14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/t10-,11+,16-/m0/s1.
What are the key properties of (1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one?
(1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one has a molecular weight of 236.25 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2,5-dimethyl-1-oxo-1-phenyl-1λ5-phosphinan-4-one is sourced from PubChem (CID 11905158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).