5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H17NO5 — CID 3238816

IUPAC5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNCC(O)c2ccccc2)C(=O)O1
InChIInChI=1S/C15H17NO5/c1-15(2)20-13(18)11(14(19)21-15)8-16-9-12(17)10-6-4-3-5-7-10/h3-8,12,16-17H,9H2,1-2H3
InChIKeyKBCYIWIQVGWTQR-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.03
Rot. Bonds4

About 5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 3238816) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID3238816
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNCC(O)c2ccccc2)C(=O)O1
InChIInChI=1S/C15H17NO5/c1-15(2)20-13(18)11(14(19)21-15)8-16-9-12(17)10-6-4-3-5-7-10/h3-8,12,16-17H,9H2,1-2H3
InChIKeyKBCYIWIQVGWTQR-UHFFFAOYSA-N
XLogP1.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 3238816) is 5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNCC(O)c2ccccc2)C(=O)O1.
What is the InChIKey of 5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KBCYIWIQVGWTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-15(2)20-13(18)11(14(19)21-15)8-16-9-12(17)10-6-4-3-5-7-10/h3-8,12,16-17H,9H2,1-2H3.
What are the key properties of 5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 291.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxy-2-phenylethyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 3238816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).