diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate

C23H27NO5 — CID 12062650

IUPACdiethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCON(c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H27NO5/c1-4-27-21(25)23(22(26)28-5-2)15-16-29-24(19-13-11-17(3)12-14-19)20(23)18-9-7-6-8-10-18/h6-14,20H,4-5,15-16H2,1-3H3/t20-/m1/s1
InChIKeyGADGNFPMGCAQLJ-HXUWFJFHSA-N
MW397.47 g/mol
LogP3.99
Rot. Bonds6

About diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate

diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate (PubChem CID 12062650) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate
PubChem CID12062650
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namediethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCON(c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H27NO5/c1-4-27-21(25)23(22(26)28-5-2)15-16-29-24(19-13-11-17(3)12-14-19)20(23)18-9-7-6-8-10-18/h6-14,20H,4-5,15-16H2,1-3H3/t20-/m1/s1
InChIKeyGADGNFPMGCAQLJ-HXUWFJFHSA-N
XLogP3.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate?
The IUPAC name of diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate (CID 12062650) is diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate.
What is the SMILES notation for diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate?
The canonical SMILES for diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCON(c2ccc(C)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate?
The InChIKey is GADGNFPMGCAQLJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-27-21(25)23(22(26)28-5-2)15-16-29-24(19-13-11-17(3)12-14-19)20(23)18-9-7-6-8-10-18/h6-14,20H,4-5,15-16H2,1-3H3/t20-/m1/s1.
What are the key properties of diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate?
diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 12062650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).