tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate

C12H17ClN4O2 — CID 146078205

IUPACtert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(Cl)nn2)C1
InChIInChI=1S/C12H17ClN4O2/c1-12(2,3)19-11(18)17-6-8(7-17)14-10-5-4-9(13)15-16-10/h4-5,8H,6-7H2,1-3H3,(H,14,16)
InChIKeyAZPRLOWMHQVHJB-UHFFFAOYSA-N
MW284.75 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate (PubChem CID 146078205) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
PubChem CID146078205
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Nametert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(Cl)nn2)C1
InChIInChI=1S/C12H17ClN4O2/c1-12(2,3)19-11(18)17-6-8(7-17)14-10-5-4-9(13)15-16-10/h4-5,8H,6-7H2,1-3H3,(H,14,16)
InChIKeyAZPRLOWMHQVHJB-UHFFFAOYSA-N
XLogP2.16
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[(6-chloropyridazin-3-yl)amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582601
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl N-(6-chloropyridazin-3-yl)carbamate
CID 57415766
tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
CID 107678952
tert-butyl 3-[(5-trimethylstannylpyrazin-2-yl)amino]azetidine-1-carboxylate
CID 169008754
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511275
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 155305608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate (CID 146078205) is tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc(Cl)nn2)C1.
What is the InChIKey of tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate?
The InChIKey is AZPRLOWMHQVHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-12(2,3)19-11(18)17-6-8(7-17)14-10-5-4-9(13)15-16-10/h4-5,8H,6-7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate has a molecular weight of 284.75 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 146078205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).