dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate

C15H19NO5 — CID 10040035

IUPACdimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCON(C)C1c1ccccc1
InChIInChI=1S/C15H19NO5/c1-16-12(11-7-5-4-6-8-11)15(9-10-21-16,13(17)19-2)14(18)20-3/h4-8,12H,9-10H2,1-3H3
InChIKeyKKHVXOSKWXHRKN-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.33
Rot. Bonds3

About dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate

dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate (PubChem CID 10040035) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate
PubChem CID10040035
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namedimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCON(C)C1c1ccccc1
InChIInChI=1S/C15H19NO5/c1-16-12(11-7-5-4-6-8-11)15(9-10-21-16,13(17)19-2)14(18)20-3/h4-8,12H,9-10H2,1-3H3
InChIKeyKKHVXOSKWXHRKN-UHFFFAOYSA-N
XLogP1.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.33
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 dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The IUPAC name of dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate (CID 10040035) is dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The canonical SMILES for dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CCON(C)C1c1ccccc1.
What is the InChIKey of dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The InChIKey is KKHVXOSKWXHRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-16-12(11-7-5-4-6-8-11)15(9-10-21-16,13(17)19-2)14(18)20-3/h4-8,12H,9-10H2,1-3H3.
What are the key properties of dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 10040035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).