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

C15H22N2O8 — CID 14201786

IUPAC3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)OC)C(C(=O)OC)=NN(C)[C@H]1C(=O)OCC
InChIInChI=1S/C15H22N2O8/c1-6-24-13(19)9-8(12(18)22-4)10(14(20)23-5)16-17(3)11(9)15(21)25-7-2/h8-9,11H,6-7H2,1-5H3/t8-,9+,11-/m1/s1
InChIKeyPAVCSADHDTXBQI-WCABBAIRSA-N
MW358.35 g/mol
LogP-0.64
Rot. Bonds6

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

3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate (PubChem CID 14201786) has the molecular formula C15H22N2O8 and a molecular weight of 358.35 g/mol. Its IUPAC name is 3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate.

Molecular Properties

Compound Name3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
PubChem CID14201786
Molecular FormulaC15H22N2O8
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(=O)OC)C(C(=O)OC)=NN(C)[C@H]1C(=O)OCC
InChIInChI=1S/C15H22N2O8/c1-6-24-13(19)9-8(12(18)22-4)10(14(20)23-5)16-17(3)11(9)15(21)25-7-2/h8-9,11H,6-7H2,1-5H3/t8-,9+,11-/m1/s1
InChIKeyPAVCSADHDTXBQI-WCABBAIRSA-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 3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The IUPAC name of 3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate (CID 14201786) is 3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate.
What is the SMILES notation for 3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The canonical SMILES for 3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate is CCOC(=O)[C@H]1[C@@H](C(=O)OC)C(C(=O)OC)=NN(C)[C@H]1C(=O)OCC.
What is the InChIKey of 3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
The InChIKey is PAVCSADHDTXBQI-WCABBAIRSA-N. The full InChI is InChI=1S/C15H22N2O8/c1-6-24-13(19)9-8(12(18)22-4)10(14(20)23-5)16-17(3)11(9)15(21)25-7-2/h8-9,11H,6-7H2,1-5H3/t8-,9+,11-/m1/s1.
What are the key properties of 3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate?
3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,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 3-O,4-O-diethyl 5-O,6-O-dimethyl (3R,4S,5R)-2-methyl-4,5-dihydro-3H-pyridazine-3,4,5,6-tetracarboxylate is sourced from PubChem (CID 14201786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).