tert-butyl 2-(pyridazine-4-carbonylamino)propanoate

C12H17N3O3 — CID 154674168

IUPACtert-butyl 2-(pyridazine-4-carbonylamino)propanoate
SMILESCC(NC(=O)c1ccnnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17N3O3/c1-8(11(17)18-12(2,3)4)15-10(16)9-5-6-13-14-7-9/h5-8H,1-4H3,(H,15,16)
InChIKeyBXTBTUFFOMPPDW-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.94
Rot. Bonds3

About tert-butyl 2-(pyridazine-4-carbonylamino)propanoate

tert-butyl 2-(pyridazine-4-carbonylamino)propanoate (PubChem CID 154674168) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl 2-(pyridazine-4-carbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(pyridazine-4-carbonylamino)propanoate
PubChem CID154674168
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametert-butyl 2-(pyridazine-4-carbonylamino)propanoate
SMILESCC(NC(=O)c1ccnnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17N3O3/c1-8(11(17)18-12(2,3)4)15-10(16)9-5-6-13-14-7-9/h5-8H,1-4H3,(H,15,16)
InChIKeyBXTBTUFFOMPPDW-UHFFFAOYSA-N
XLogP0.94
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-propan-2-ylpyridazine-4-carboxamide
CID 115736010
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
tert-butyl (2S)-2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 103822368
tert-butyl (2R)-2-(1H-indazole-5-carbonylamino)propanoate
CID 80999514
tert-butyl (2R)-2-(furan-3-carbonylamino)propanoate
CID 81003529
tert-butyl (2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoate
CID 103957625
N-(4-aminobutan-2-yl)pyridazine-4-carboxamide
CID 104668958
tert-butyl (2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]propanoate
CID 107470506
tert-butyl (2R)-2-[(3-fluorobenzoyl)amino]propanoate
CID 81004313
tert-butyl (2S)-2-[(2,6-dihydroxybenzoyl)amino]propanoate
CID 103890672
N-(1-chloropropan-2-yl)pyridazine-4-carboxamide
CID 104672603
tert-butyl (2S)-2-(1,3-thiazole-5-carbonylamino)propanoate
CID 103822380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(pyridazine-4-carbonylamino)propanoate?
The IUPAC name of tert-butyl 2-(pyridazine-4-carbonylamino)propanoate (CID 154674168) is tert-butyl 2-(pyridazine-4-carbonylamino)propanoate.
What is the SMILES notation for tert-butyl 2-(pyridazine-4-carbonylamino)propanoate?
The canonical SMILES for tert-butyl 2-(pyridazine-4-carbonylamino)propanoate is CC(NC(=O)c1ccnnc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(pyridazine-4-carbonylamino)propanoate?
The InChIKey is BXTBTUFFOMPPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(11(17)18-12(2,3)4)15-10(16)9-5-6-13-14-7-9/h5-8H,1-4H3,(H,15,16).
What are the key properties of tert-butyl 2-(pyridazine-4-carbonylamino)propanoate?
tert-butyl 2-(pyridazine-4-carbonylamino)propanoate has a molecular weight of 251.29 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(pyridazine-4-carbonylamino)propanoate is sourced from PubChem (CID 154674168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).