dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate

C21H23NO5 — CID 10406782

IUPACdimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C)ON(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H23NO5/c1-15-14-21(19(23)25-2,20(24)26-3)18(16-10-6-4-7-11-16)22(27-15)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/t15-,18+/m0/s1
InChIKeyWUXKPGOGPDOWIZ-MAUKXSAKSA-N
MW369.42 g/mol
LogP3.29
Rot. Bonds4

About dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate

dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate (PubChem CID 10406782) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate
PubChem CID10406782
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namedimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](C)ON(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H23NO5/c1-15-14-21(19(23)25-2,20(24)26-3)18(16-10-6-4-7-11-16)22(27-15)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/t15-,18+/m0/s1
InChIKeyWUXKPGOGPDOWIZ-MAUKXSAKSA-N
XLogP3.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.29
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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Related Compounds

Diethyl 2-[phenyl-(4-phenylpiperazin-1-yl)methyl]propanedioate
CID 261339
dimethyl (3S,6S)-2,3-diphenyl-6-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)oxazinane-4,4-dicarboxylate
CID 168304057
dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 11186826
dimethyl 2-[2-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
CID 171487140
Methyl 5-hydroxy-5-methyl-2,3-diphenyl-4-isoxazolidinecarboxylate
CID 5341966
(3S,4R,5S)-5-methyl-2,3-diphenyl-4-isoxazolidinecarboxylic acid
CID 23919667
dimethyl (3R,6R)-2,3,6-triphenyloxazinane-4,4-dicarboxylate
CID 9980174
dimethyl (3R,6R)-3-(2-methylprop-1-enyl)-2-phenyl-6-[(E)-2-phenylethenyl]oxazinane-4,4-dicarboxylate
CID 9980419
dimethyl (3R,6R)-2-methyl-3-phenyl-6-[(E)-2-phenylethenyl]oxazinane-4,4-dicarboxylate
CID 10000767
Dimethyl 2-methyl-3-phenyloxazinane-4,4-dicarboxylate
CID 10040035
dimethyl (3R,6R)-2,6-diphenyl-3-propan-2-yloxazinane-4,4-dicarboxylate
CID 10069389
dimethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
CID 10245383

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate?
The IUPAC name of dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate (CID 10406782) is dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate?
The canonical SMILES for dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](C)ON(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate?
The InChIKey is WUXKPGOGPDOWIZ-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H23NO5/c1-15-14-21(19(23)25-2,20(24)26-3)18(16-10-6-4-7-11-16)22(27-15)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/t15-,18+/m0/s1.
What are the key properties of dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate?
dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,6S)-6-methyl-2,3-diphenyloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 10406782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).