tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate

C16H25N5O3 — CID 177364100

IUPACtert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(c3cn[nH]c(=O)c3)C2)CC1
InChIInChI=1S/C16H25N5O3/c1-16(2,3)24-15(23)20-6-4-19(5-7-20)13-10-21(11-13)12-8-14(22)18-17-9-12/h8-9,13H,4-7,10-11H2,1-3H3,(H,18,22)
InChIKeyHPYDGHVYRVQDLE-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.51
Rot. Bonds2

About tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate (PubChem CID 177364100) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate
PubChem CID177364100
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Nametert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(c3cn[nH]c(=O)c3)C2)CC1
InChIInChI=1S/C16H25N5O3/c1-16(2,3)24-15(23)20-6-4-19(5-7-20)13-10-21(11-13)12-8-14(22)18-17-9-12/h8-9,13H,4-7,10-11H2,1-3H3,(H,18,22)
InChIKeyHPYDGHVYRVQDLE-UHFFFAOYSA-N
XLogP0.51
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 53203769
tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
CID 171506135
tert-butyl 4-(7-fluoro-1H-indazol-5-yl)piperazine-1-carboxylate
CID 168902473
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate
CID 162494686
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
tert-butyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazine-1-carboxylate
CID 137307991
tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate
CID 146275913
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl 9-(1-methyl-6-oxopyridazin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 130449700
tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate
CID 163839766
tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 129371606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate (CID 177364100) is tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CN(c3cn[nH]c(=O)c3)C2)CC1.
What is the InChIKey of tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate?
The InChIKey is HPYDGHVYRVQDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-16(2,3)24-15(23)20-6-4-19(5-7-20)13-10-21(11-13)12-8-14(22)18-17-9-12/h8-9,13H,4-7,10-11H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177364100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).