diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate

C22H22N2O7 — CID 11091216

IUPACdiethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1C(=O)OCC
InChIInChI=1S/C22H22N2O7/c1-3-29-21(25)17-18(14-8-6-5-7-9-14)23-20(31-19(17)22(26)30-4-2)15-10-12-16(13-11-15)24(27)28/h5-13,19-20,23H,3-4H2,1-2H3/t19-,20+/m0/s1
InChIKeyHYGVMZCIXKIWTN-VQTJNVASSA-N
MW426.43 g/mol
LogP3.12
Rot. Bonds7

About diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate

diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate (PubChem CID 11091216) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate
PubChem CID11091216
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Namediethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1C(=O)OCC
InChIInChI=1S/C22H22N2O7/c1-3-29-21(25)17-18(14-8-6-5-7-9-14)23-20(31-19(17)22(26)30-4-2)15-10-12-16(13-11-15)24(27)28/h5-13,19-20,23H,3-4H2,1-2H3/t19-,20+/m0/s1
InChIKeyHYGVMZCIXKIWTN-VQTJNVASSA-N
XLogP3.12
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 10738472
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CID 142718690
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
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CID 10949752
ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
CID 71369510
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
ethyl 4-(2-ethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907062
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate?
The IUPAC name of diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate (CID 11091216) is diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate.
What is the SMILES notation for diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate?
The canonical SMILES for diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)N[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate?
The InChIKey is HYGVMZCIXKIWTN-VQTJNVASSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-3-29-21(25)17-18(14-8-6-5-7-9-14)23-20(31-19(17)22(26)30-4-2)15-10-12-16(13-11-15)24(27)28/h5-13,19-20,23H,3-4H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate?
diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate has a molecular weight of 426.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,6S)-2-(4-nitrophenyl)-4-phenyl-3,6-dihydro-2H-1,3-oxazine-5,6-dicarboxylate is sourced from PubChem (CID 11091216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).