diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate

C17H24N4O6 — CID 100940967

IUPACdiethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate
SMILESCCOC(=O)N1[C@@H]([C@@H](O)[C@@H](C)O)C=NN(c2ccccc2)N1C(=O)OCC
InChIInChI=1S/C17H24N4O6/c1-4-26-16(24)19-14(15(23)12(3)22)11-18-20(13-9-7-6-8-10-13)21(19)17(25)27-5-2/h6-12,14-15,22-23H,4-5H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyNWQVYZWYCFLLEP-YUELXQCFSA-N
MW380.40 g/mol
LogP1.35
Rot. Bonds5

About diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate

diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate (PubChem CID 100940967) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate
PubChem CID100940967
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Namediethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate
SMILESCCOC(=O)N1[C@@H]([C@@H](O)[C@@H](C)O)C=NN(c2ccccc2)N1C(=O)OCC
InChIInChI=1S/C17H24N4O6/c1-4-26-16(24)19-14(15(23)12(3)22)11-18-20(13-9-7-6-8-10-13)21(19)17(25)27-5-2/h6-12,14-15,22-23H,4-5H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyNWQVYZWYCFLLEP-YUELXQCFSA-N
XLogP1.35
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate?
The IUPAC name of diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate (CID 100940967) is diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate.
What is the SMILES notation for diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate?
The canonical SMILES for diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate is CCOC(=O)N1[C@@H]([C@@H](O)[C@@H](C)O)C=NN(c2ccccc2)N1C(=O)OCC.
What is the InChIKey of diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate?
The InChIKey is NWQVYZWYCFLLEP-YUELXQCFSA-N. The full InChI is InChI=1S/C17H24N4O6/c1-4-26-16(24)19-14(15(23)12(3)22)11-18-20(13-9-7-6-8-10-13)21(19)17(25)27-5-2/h6-12,14-15,22-23H,4-5H2,1-3H3/t12-,14-,15+/m1/s1.
What are the key properties of diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate?
diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate has a molecular weight of 380.40 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5R)-5-[(1R,2R)-1,2-dihydroxypropyl]-2-phenyl-5H-tetrazine-3,4-dicarboxylate is sourced from PubChem (CID 100940967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).