5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate

C15H22N2O8 — CID 14201792

IUPAC5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
SMILESCCOC(=O)C1=NN(C)[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@H]1C(=O)OCC
InChIInChI=1S/C15H22N2O8/c1-6-24-13(19)8-9(12(18)22-4)11(15(21)23-5)17(3)16-10(8)14(20)25-7-2/h8-9,11H,6-7H2,1-5H3/t8-,9-,11-/m1/s1
InChIKeyHXZWTOUHNKZLIL-FXPVBKGRSA-N
MW358.35 g/mol
LogP-0.64
Rot. Bonds6

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

5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate (PubChem CID 14201792) has the molecular formula C15H22N2O8 and a molecular weight of 358.35 g/mol. Its IUPAC name is 5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate.

Molecular Properties

Compound Name5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
PubChem CID14201792
Molecular FormulaC15H22N2O8
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
SMILESCCOC(=O)C1=NN(C)[C@@H](C(=O)OC)[C@H](C(=O)OC)[C@H]1C(=O)OCC
InChIInChI=1S/C15H22N2O8/c1-6-24-13(19)8-9(12(18)22-4)11(15(21)23-5)17(3)16-10(8)14(20)25-7-2/h8-9,11H,6-7H2,1-5H3/t8-,9-,11-/m1/s1
InChIKeyHXZWTOUHNKZLIL-FXPVBKGRSA-N
XLogP-0.64
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-0.64
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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Frequently Asked Questions

What is the IUPAC name of 5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The IUPAC name of 5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate (CID 14201792) is 5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate.
What is the SMILES notation for 5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The canonical SMILES for 5-O,6-O-diethyl 3-O,4-O-dimethyl (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)OC)[C@H](C(=O)OC)[C@H]1C(=O)OCC.
What is the InChIKey of 5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The InChIKey is HXZWTOUHNKZLIL-FXPVBKGRSA-N. The full InChI is InChI=1S/C15H22N2O8/c1-6-24-13(19)8-9(12(18)22-4)11(15(21)23-5)17(3)16-10(8)14(20)25-7-2/h8-9,11H,6-7H2,1-5H3/t8-,9-,11-/m1/s1.
What are the key properties of 5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate has a molecular weight of 358.35 g/mol, XLogP of -0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O,6-O-diethyl 3-O,4-O-dimethyl (3R,4R,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate is sourced from PubChem (CID 14201792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).