(2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide

C13H17NO4 — CID 56647526

IUPAC(2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide
SMILESCON(C)C(=O)[C@@H]1CCO[C@H](c2ccccc2)O1
InChIInChI=1S/C13H17NO4/c1-14(16-2)12(15)11-8-9-17-13(18-11)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyPNAQQBIWJXVSJS-AAEUAGOBSA-N
MW251.28 g/mol
LogP1.51
Rot. Bonds3

About (2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide

(2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide (PubChem CID 56647526) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide
PubChem CID56647526
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide
SMILESCON(C)C(=O)[C@@H]1CCO[C@H](c2ccccc2)O1
InChIInChI=1S/C13H17NO4/c1-14(16-2)12(15)11-8-9-17-13(18-11)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyPNAQQBIWJXVSJS-AAEUAGOBSA-N
XLogP1.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide?
The IUPAC name of (2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide (CID 56647526) is (2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide?
The canonical SMILES for (2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide is CON(C)C(=O)[C@@H]1CCO[C@H](c2ccccc2)O1.
What is the InChIKey of (2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide?
The InChIKey is PNAQQBIWJXVSJS-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14(16-2)12(15)11-8-9-17-13(18-11)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide?
(2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide has a molecular weight of 251.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 56647526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).