tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate

C18H22ClN3O3 — CID 133452930

IUPACtert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate
SMILESCn1ncc(NC(Cc2ccccc2)C(=O)OC(C)(C)C)c(Cl)c1=O
InChIInChI=1S/C18H22ClN3O3/c1-18(2,3)25-17(24)13(10-12-8-6-5-7-9-12)21-14-11-20-22(4)16(23)15(14)19/h5-9,11,13,21H,10H2,1-4H3
InChIKeyHEGRWPLIMOJLHO-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.80
Rot. Bonds5

About tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate

tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate (PubChem CID 133452930) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate
PubChem CID133452930
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Nametert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate
SMILESCn1ncc(NC(Cc2ccccc2)C(=O)OC(C)(C)C)c(Cl)c1=O
InChIInChI=1S/C18H22ClN3O3/c1-18(2,3)25-17(24)13(10-12-8-6-5-7-9-12)21-14-11-20-22(4)16(23)15(14)19/h5-9,11,13,21H,10H2,1-4H3
InChIKeyHEGRWPLIMOJLHO-UHFFFAOYSA-N
XLogP2.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-N,N-dimethyl-3-phenylpropanamide
CID 97327707
4-chloro-2-methyl-5-(2-phenylethylamino)pyridazin-3-one
CID 33286649
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
4-chloro-2-methyl-5-[(2-methyl-2-phenylpropyl)amino]pyridazin-3-one
CID 47174554
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate
CID 133452942
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl (2R)-2-[(6-cyanopyridazin-3-yl)amino]-3-phenylpropanoate
CID 133452955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate (CID 133452930) is tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate is Cn1ncc(NC(Cc2ccccc2)C(=O)OC(C)(C)C)c(Cl)c1=O.
What is the InChIKey of tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate?
The InChIKey is HEGRWPLIMOJLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-18(2,3)25-17(24)13(10-12-8-6-5-7-9-12)21-14-11-20-22(4)16(23)15(14)19/h5-9,11,13,21H,10H2,1-4H3.
What are the key properties of tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate?
tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate has a molecular weight of 363.85 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 133452930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).