tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate

C17H28N4O2 — CID 97167122

IUPACtert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(N(C)C[C@@H]2CCCCN2C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C17H28N4O2/c1-13-9-10-15(19-18-13)20(5)12-14-8-6-7-11-21(14)16(22)23-17(2,3)4/h9-10,14H,6-8,11-12H2,1-5H3/t14-/m0/s1
InChIKeyYEYIUEXFCBSPKC-AWEZNQCLSA-N
MW320.44 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 97167122) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID97167122
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(N(C)C[C@@H]2CCCCN2C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C17H28N4O2/c1-13-9-10-15(19-18-13)20(5)12-14-8-6-7-11-21(14)16(22)23-17(2,3)4/h9-10,14H,6-8,11-12H2,1-5H3/t14-/m0/s1
InChIKeyYEYIUEXFCBSPKC-AWEZNQCLSA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[[(6-chloropyridazin-3-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167124
tert-butyl (2R)-2-[[(5-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167136
tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176522
tert-butyl 2-[[methyl(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647694
tert-butyl (2R)-2-[[(6-methylpyridazin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176543
tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate
CID 97167203
tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167241
tert-butyl 2-[[methyl(pyridin-2-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 71647564
tert-butyl 2-[[(3-aminoquinoxalin-2-yl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647704
tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167145
tert-butyl (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 86329095
tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167227

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate (CID 97167122) is tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate is Cc1ccc(N(C)C[C@@H]2CCCCN2C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is YEYIUEXFCBSPKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13-9-10-15(19-18-13)20(5)12-14-8-6-7-11-21(14)16(22)23-17(2,3)4/h9-10,14H,6-8,11-12H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).