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

C17H27ClN4O2 — CID 97167241

IUPACtert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc(Cl)nn1)C[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27ClN4O2/c1-17(2,3)24-16(23)22-10-6-5-7-14(22)12-21(4)11-13-8-9-15(18)20-19-13/h8-9,14H,5-7,10-12H2,1-4H3/t14-/m0/s1
InChIKeyNTLJITSJWQPBDZ-AWEZNQCLSA-N
MW354.88 g/mol
LogP3.35
Rot. Bonds4

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

tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 97167241) has the molecular formula C17H27ClN4O2 and a molecular weight of 354.88 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
PubChem CID97167241
Molecular FormulaC17H27ClN4O2
Molecular Weight354.88 g/mol
Exact Mass354.18
IUPAC Nametert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc(Cl)nn1)C[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27ClN4O2/c1-17(2,3)24-16(23)22-10-6-5-7-14(22)12-21(4)11-13-8-9-15(18)20-19-13/h8-9,14H,5-7,10-12H2,1-4H3/t14-/m0/s1
InChIKeyNTLJITSJWQPBDZ-AWEZNQCLSA-N
XLogP3.35
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.35
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 2-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647571
tert-butyl 2-[[methyl(pyridin-2-ylmethyl)amino]methyl]piperidine-1-carboxylate
CID 71647564
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)oxymethyl]piperidine-1-carboxylate
CID 95731974
tert-butyl (2S)-2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167227
tert-butyl 2-[[(6-bromo-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647567
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97172959
tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
CID 97167122
tert-butyl (2R)-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167526
tert-butyl (2R)-2-[[(5-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167136
tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167145
tert-butyl N-[[(2R)-1-[(6-chloropyridazin-3-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 97174292

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate (CID 97167241) is tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate is CN(Cc1ccc(Cl)nn1)C[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is NTLJITSJWQPBDZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27ClN4O2/c1-17(2,3)24-16(23)22-10-6-5-7-14(22)12-21(4)11-13-8-9-15(18)20-19-13/h8-9,14H,5-7,10-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 354.88 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).