methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate

C15H13F4N3O5 — CID 9277785

IUPACmethyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1
InChIInChI=1S/C15H13F4N3O5/c1-27-15(26)9(5-23)20-14(25)8-2-3-10(24)22(21-8)13-11(18)6(16)4-7(17)12(13)19/h4,9,23H,2-3,5H2,1H3,(H,20,25)/t9-/m1/s1
InChIKeyMLUPTKQZDCDKPQ-SECBINFHSA-N
MW391.28 g/mol
LogP0.38
Rot. Bonds5

About methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate

methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate (PubChem CID 9277785) has the molecular formula C15H13F4N3O5 and a molecular weight of 391.28 g/mol. Its IUPAC name is methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
PubChem CID9277785
Molecular FormulaC15H13F4N3O5
Molecular Weight391.28 g/mol
Exact Mass391.08
IUPAC Namemethyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1
InChIInChI=1S/C15H13F4N3O5/c1-27-15(26)9(5-23)20-14(25)8-2-3-10(24)22(21-8)13-11(18)6(16)4-7(17)12(13)19/h4,9,23H,2-3,5H2,1H3,(H,20,25)/t9-/m1/s1
InChIKeyMLUPTKQZDCDKPQ-SECBINFHSA-N
XLogP0.38
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide
CID 9179539
[2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
CID 7971138
cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
CID 7971203
phenyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
CID 8765257
(2S)-3-hydroxy-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid
CID 61152190
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
6-oxo-1-phenyl-N-propan-2-yl-4,5-dihydropyridazine-3-carboxamide
CID 3469498
methyl 3-hydroxy-2-(pyridine-4-carbonylamino)propanoate
CID 43407026
methyl 2-acetamido-3-(2,3,5,6-tetrafluorophenoxy)propanoate
CID 103288839
4-hydroxy-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoic acid
CID 61243686
methyl 2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxypropanoate
CID 81462130
(2R)-4-hydroxy-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoic acid
CID 114004932

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate (CID 9277785) is methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate is COC(=O)[C@@H](CO)NC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1.
What is the InChIKey of methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
The InChIKey is MLUPTKQZDCDKPQ-SECBINFHSA-N. The full InChI is InChI=1S/C15H13F4N3O5/c1-27-15(26)9(5-23)20-14(25)8-2-3-10(24)22(21-8)13-11(18)6(16)4-7(17)12(13)19/h4,9,23H,2-3,5H2,1H3,(H,20,25)/t9-/m1/s1.
What are the key properties of methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate?
methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate has a molecular weight of 391.28 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 9277785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).