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

C13H18N2O8 — CID 14201780

IUPACtetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
SMILESCOC(=O)C1=NN(C)[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C13H18N2O8/c1-15-9(13(19)23-5)7(11(17)21-3)6(10(16)20-2)8(14-15)12(18)22-4/h6-7,9H,1-5H3/t6-,7+,9-/m1/s1
InChIKeyNAEKAULGCNMVOQ-BKPPORCPSA-N
MW330.29 g/mol
LogP-1.42
Rot. Bonds4

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

tetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate (PubChem CID 14201780) has the molecular formula C13H18N2O8 and a molecular weight of 330.29 g/mol. Its IUPAC name is tetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
PubChem CID14201780
Molecular FormulaC13H18N2O8
Molecular Weight330.29 g/mol
Exact Mass330.11
IUPAC Nametetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
SMILESCOC(=O)C1=NN(C)[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C13H18N2O8/c1-15-9(13(19)23-5)7(11(17)21-3)6(10(16)20-2)8(14-15)12(18)22-4/h6-7,9H,1-5H3/t6-,7+,9-/m1/s1
InChIKeyNAEKAULGCNMVOQ-BKPPORCPSA-N
XLogP-1.42
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-1.42
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 tetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The IUPAC name of tetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate (CID 14201780) is tetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The canonical SMILES for tetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate is COC(=O)C1=NN(C)[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of tetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The InChIKey is NAEKAULGCNMVOQ-BKPPORCPSA-N. The full InChI is InChI=1S/C13H18N2O8/c1-15-9(13(19)23-5)7(11(17)21-3)6(10(16)20-2)8(14-15)12(18)22-4/h6-7,9H,1-5H3/t6-,7+,9-/m1/s1.
What are the key properties of tetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
tetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate has a molecular weight of 330.29 g/mol, XLogP of -1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate is sourced from PubChem (CID 14201780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).