diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate

C17H20N2O7 — CID 101345822

IUPACdiethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate
SMILESCCOC(=O)C1OC(C(=O)OCC)N2[C@H](c3ccccc3)COC(=O)N12
InChIInChI=1S/C17H20N2O7/c1-3-23-15(20)13-18-12(11-8-6-5-7-9-11)10-25-17(22)19(18)14(26-13)16(21)24-4-2/h5-9,12-14H,3-4,10H2,1-2H3/t12-,13?,14?/m0/s1
InChIKeyZDQMMLHBMWMEAD-HSBZDZAISA-N
MW364.35 g/mol
LogP1.21
Rot. Bonds5

About diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate

diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate (PubChem CID 101345822) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate
PubChem CID101345822
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Namediethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate
SMILESCCOC(=O)C1OC(C(=O)OCC)N2[C@H](c3ccccc3)COC(=O)N12
InChIInChI=1S/C17H20N2O7/c1-3-23-15(20)13-18-12(11-8-6-5-7-9-11)10-25-17(22)19(18)14(26-13)16(21)24-4-2/h5-9,12-14H,3-4,10H2,1-2H3/t12-,13?,14?/m0/s1
InChIKeyZDQMMLHBMWMEAD-HSBZDZAISA-N
XLogP1.21
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 15468887
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
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ethyl (5R)-3-oxo-5-phenyloxolane-2-carboxylate
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(4S)-3-butyl-4-phenyl-1,3-oxazolidin-2-one
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(4R)-3-[(E)-3-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101113986
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4R)-3-(3,3-dimethylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 118888246
(Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 11759333
ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
CID 15314819
(4S)-3-[(E)-hex-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101031105
ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422

Frequently Asked Questions

What is the IUPAC name of diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate?
The IUPAC name of diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate (CID 101345822) is diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate.
What is the SMILES notation for diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate?
The canonical SMILES for diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate is CCOC(=O)C1OC(C(=O)OCC)N2[C@H](c3ccccc3)COC(=O)N12.
What is the InChIKey of diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate?
The InChIKey is ZDQMMLHBMWMEAD-HSBZDZAISA-N. The full InChI is InChI=1S/C17H20N2O7/c1-3-23-15(20)13-18-12(11-8-6-5-7-9-11)10-25-17(22)19(18)14(26-13)16(21)24-4-2/h5-9,12-14H,3-4,10H2,1-2H3/t12-,13?,14?/m0/s1.
What are the key properties of diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate?
diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate has a molecular weight of 364.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate is sourced from PubChem (CID 101345822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).