diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate

C13H20FN3O6 — CID 154618000

IUPACdiethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CN(O)O)c1cc(F)n(C)n1
InChIInChI=1S/C13H20FN3O6/c1-4-22-12(18)11(13(19)23-5-2)8(7-17(20)21)9-6-10(14)16(3)15-9/h6,8,11,20-21H,4-5,7H2,1-3H3/t8-/m1/s1
InChIKeyTXTUWSGJXJUDPI-MRVPVSSYSA-N
MW333.32 g/mol
LogP0.47
Rot. Bonds8

About diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate

diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate (PubChem CID 154618000) has the molecular formula C13H20FN3O6 and a molecular weight of 333.32 g/mol. Its IUPAC name is diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate
PubChem CID154618000
Molecular FormulaC13H20FN3O6
Molecular Weight333.32 g/mol
Exact Mass333.13
IUPAC Namediethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CN(O)O)c1cc(F)n(C)n1
InChIInChI=1S/C13H20FN3O6/c1-4-22-12(18)11(13(19)23-5-2)8(7-17(20)21)9-6-10(14)16(3)15-9/h6,8,11,20-21H,4-5,7H2,1-3H3/t8-/m1/s1
InChIKeyTXTUWSGJXJUDPI-MRVPVSSYSA-N
XLogP0.47
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154617837
diethyl 2-[(1R)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154617983
diethyl 2-[(1R)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]propanedioate
CID 154618001
ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate
CID 154618004
diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate
CID 154618005
ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate
CID 154618033
Diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154673431
Diethyl 2-[2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate
CID 155024463
Diethyl 2-[2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]propanedioate
CID 155024464
Diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate
CID 155024498
diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]propanedioate
CID 155032870
(3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid
CID 155046788

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate (CID 154618000) is diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](CN(O)O)c1cc(F)n(C)n1.
What is the InChIKey of diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate?
The InChIKey is TXTUWSGJXJUDPI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H20FN3O6/c1-4-22-12(18)11(13(19)23-5-2)8(7-17(20)21)9-6-10(14)16(3)15-9/h6,8,11,20-21H,4-5,7H2,1-3H3/t8-/m1/s1.
What are the key properties of diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate?
diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate has a molecular weight of 333.32 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate is sourced from PubChem (CID 154618000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).