tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate

C17H26N2O8 — CID 14201794

IUPACtetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
SMILESCCOC(=O)C1=NN(C)[C@@H](C(=O)OCC)[C@H](C(=O)OCC)[C@H]1C(=O)OCC
InChIInChI=1S/C17H26N2O8/c1-6-24-14(20)10-11(15(21)25-7-2)13(17(23)27-9-4)19(5)18-12(10)16(22)26-8-3/h10-11,13H,6-9H2,1-5H3/t10-,11-,13-/m1/s1
InChIKeyYSESDOJJKANBLM-NQBHXWOUSA-N
MW386.40 g/mol
LogP0.14
Rot. Bonds8

About tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate

tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate (PubChem CID 14201794) has the molecular formula C17H26N2O8 and a molecular weight of 386.40 g/mol. Its IUPAC name is tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
PubChem CID14201794
Molecular FormulaC17H26N2O8
Molecular Weight386.40 g/mol
Exact Mass386.17
IUPAC Nametetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
SMILESCCOC(=O)C1=NN(C)[C@@H](C(=O)OCC)[C@H](C(=O)OCC)[C@H]1C(=O)OCC
InChIInChI=1S/C17H26N2O8/c1-6-24-14(20)10-11(15(21)25-7-2)13(17(23)27-9-4)19(5)18-12(10)16(22)26-8-3/h10-11,13H,6-9H2,1-5H3/t10-,11-,13-/m1/s1
InChIKeyYSESDOJJKANBLM-NQBHXWOUSA-N
XLogP0.14
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 14201779
CID 14201779
CID 14201791
CID 14201791
CID 14201780
CID 14201780
CID 14201782
CID 14201782
CID 14201786
CID 14201786
CID 14201788
CID 14201788
CID 14201792
CID 14201792
CID 21575796
CID 21575796
CID 21575797
CID 21575797

Frequently Asked Questions

What is the IUPAC name of tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The IUPAC name of tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate (CID 14201794) is tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate.
What is the SMILES notation for tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The canonical SMILES for tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate is CCOC(=O)C1=NN(C)[C@@H](C(=O)OCC)[C@H](C(=O)OCC)[C@H]1C(=O)OCC.
What is the InChIKey of tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The InChIKey is YSESDOJJKANBLM-NQBHXWOUSA-N. The full InChI is InChI=1S/C17H26N2O8/c1-6-24-14(20)10-11(15(21)25-7-2)13(17(23)27-9-4)19(5)18-12(10)16(22)26-8-3/h10-11,13H,6-9H2,1-5H3/t10-,11-,13-/m1/s1.
What are the key properties of tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate has a molecular weight of 386.40 g/mol, XLogP of 0.14, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate is sourced from PubChem (CID 14201794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).