tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate

C18H20N4O2 — CID 133452955

IUPACtert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1)Nc1ccc(C#N)nn1
InChIInChI=1S/C18H20N4O2/c1-18(2,3)24-17(23)15(11-13-7-5-4-6-8-13)20-16-10-9-14(12-19)21-22-16/h4-10,15H,11H2,1-3H3,(H,20,22)/t15-/m1/s1
InChIKeyIMBOCDDSPNOXCT-OAHLLOKOSA-N
MW324.38 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate

tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate (PubChem CID 133452955) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate
PubChem CID133452955
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Nametert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1)Nc1ccc(C#N)nn1
InChIInChI=1S/C18H20N4O2/c1-18(2,3)24-17(23)15(11-13-7-5-4-6-8-13)20-16-10-9-14(12-19)21-22-16/h4-10,15H,11H2,1-3H3,(H,20,22)/t15-/m1/s1
InChIKeyIMBOCDDSPNOXCT-OAHLLOKOSA-N
XLogP2.71
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate
CID 133452942
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
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tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate
CID 176898171
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate (CID 133452955) is tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)Nc1ccc(C#N)nn1.
What is the InChIKey of tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate?
The InChIKey is IMBOCDDSPNOXCT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-18(2,3)24-17(23)15(11-13-7-5-4-6-8-13)20-16-10-9-14(12-19)21-22-16/h4-10,15H,11H2,1-3H3,(H,20,22)/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate?
tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate has a molecular weight of 324.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 133452955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).