diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate

C19H25NO5 — CID 12062651

IUPACdiethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)[C@@H](c2ccccc2)N(C)O1
InChIInChI=1S/C19H25NO5/c1-5-15-13-19(17(21)23-6-2,18(22)24-7-3)16(20(4)25-15)14-11-9-8-10-12-14/h5,8-12,15-16H,1,6-7,13H2,2-4H3/t15-,16+/m0/s1
InChIKeyXAIYUBORABKNII-JKSUJKDBSA-N
MW347.41 g/mol
LogP2.66
Rot. Bonds6

About diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate

diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate (PubChem CID 12062651) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
PubChem CID12062651
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namediethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)[C@@H](c2ccccc2)N(C)O1
InChIInChI=1S/C19H25NO5/c1-5-15-13-19(17(21)23-6-2,18(22)24-7-3)16(20(4)25-15)14-11-9-8-10-12-14/h5,8-12,15-16H,1,6-7,13H2,2-4H3/t15-,16+/m0/s1
InChIKeyXAIYUBORABKNII-JKSUJKDBSA-N
XLogP2.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The IUPAC name of diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate (CID 12062651) is diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate.
What is the SMILES notation for diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The canonical SMILES for diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate is C=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)[C@@H](c2ccccc2)N(C)O1.
What is the InChIKey of diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The InChIKey is XAIYUBORABKNII-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H25NO5/c1-5-15-13-19(17(21)23-6-2,18(22)24-7-3)16(20(4)25-15)14-11-9-8-10-12-14/h5,8-12,15-16H,1,6-7,13H2,2-4H3/t15-,16+/m0/s1.
What are the key properties of diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 12062651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).