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

C17H21NO5 — CID 10245383

IUPACdimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccccc2)N(C)O1
InChIInChI=1S/C17H21NO5/c1-5-13-11-17(15(19)21-3,16(20)22-4)14(18(2)23-13)12-9-7-6-8-10-12/h5-10,13-14H,1,11H2,2-4H3/t13-,14+/m0/s1
InChIKeyPTVOTICPQIJPKH-UONOGXRCSA-N
MW319.36 g/mol
LogP1.88
Rot. Bonds4

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

dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate (PubChem CID 10245383) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
PubChem CID10245383
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namedimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccccc2)N(C)O1
InChIInChI=1S/C17H21NO5/c1-5-13-11-17(15(19)21-3,16(20)22-4)14(18(2)23-13)12-9-7-6-8-10-12/h5-10,13-14H,1,11H2,2-4H3/t13-,14+/m0/s1
InChIKeyPTVOTICPQIJPKH-UONOGXRCSA-N
XLogP1.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.88
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 dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The IUPAC name of dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate (CID 10245383) is dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The canonical SMILES for dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccccc2)N(C)O1.
What is the InChIKey of dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
The InChIKey is PTVOTICPQIJPKH-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-13-11-17(15(19)21-3,16(20)22-4)14(18(2)23-13)12-9-7-6-8-10-12/h5-10,13-14H,1,11H2,2-4H3/t13-,14+/m0/s1.
What are the key properties of dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate?
dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 10245383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).