methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate

C14H18N2O2Se — CID 102096570

IUPACmethyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate
SMILESCOC(=O)[C@@H]1C[Se]C(c2ccccc2)=N[C@H]1N(C)C
InChIInChI=1S/C14H18N2O2Se/c1-16(2)12-11(14(17)18-3)9-19-13(15-12)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+/m1/s1
InChIKeyCXOPVGDJZASHAI-NEPJUHHUSA-N
MW325.27 g/mol
LogP1.25
Rot. Bonds3

About methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate

methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate (PubChem CID 102096570) has the molecular formula C14H18N2O2Se and a molecular weight of 325.27 g/mol. Its IUPAC name is methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate
PubChem CID102096570
Molecular FormulaC14H18N2O2Se
Molecular Weight325.27 g/mol
Exact Mass326.05
IUPAC Namemethyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate
SMILESCOC(=O)[C@@H]1C[Se]C(c2ccccc2)=N[C@H]1N(C)C
InChIInChI=1S/C14H18N2O2Se/c1-16(2)12-11(14(17)18-3)9-19-13(15-12)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+/m1/s1
InChIKeyCXOPVGDJZASHAI-NEPJUHHUSA-N
XLogP1.25
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate?
The IUPAC name of methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate (CID 102096570) is methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate is COC(=O)[C@@H]1C[Se]C(c2ccccc2)=N[C@H]1N(C)C.
What is the InChIKey of methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate?
The InChIKey is CXOPVGDJZASHAI-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N2O2Se/c1-16(2)12-11(14(17)18-3)9-19-13(15-12)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate?
methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate has a molecular weight of 325.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-selenazine-5-carboxylate is sourced from PubChem (CID 102096570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).