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

C16H25N3O3S — CID 97176522

IUPACtert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCc1ccc([S@@](=O)C[C@H]2CCCCN2C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C16H25N3O3S/c1-12-8-9-14(18-17-12)23(21)11-13-7-5-6-10-19(13)15(20)22-16(2,3)4/h8-9,13H,5-7,10-11H2,1-4H3/t13-,23+/m1/s1
InChIKeyXERFFCJFYXCVFJ-ZLOXQWCVSA-N
MW339.46 g/mol
LogP2.68
Rot. Bonds3

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

tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate (PubChem CID 97176522) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate
PubChem CID97176522
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Nametert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCc1ccc([S@@](=O)C[C@H]2CCCCN2C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C16H25N3O3S/c1-12-8-9-14(18-17-12)23(21)11-13-7-5-6-10-19(13)15(20)22-16(2,3)4/h8-9,13H,5-7,10-11H2,1-4H3/t13-,23+/m1/s1
InChIKeyXERFFCJFYXCVFJ-ZLOXQWCVSA-N
XLogP2.68
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176259
tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176655
tert-butyl (2R)-2-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173777
tert-butyl (2S)-2-[[(R)-(2-chloropyrimidin-4-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173774
tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
CID 97167122
tert-butyl (2R)-2-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173757
tert-butyl (2R)-2-[[(S)-(3-methylpyrazin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176167
tert-butyl (2S)-2-[[(R)-(6-bromo-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173034
tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634761
tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71631860
tert-butyl (2R)-2-[[(6-methylpyridazin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176543
tert-butyl (2R)-2-[[(R)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate (CID 97176522) is tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate is Cc1ccc([S@@](=O)C[C@H]2CCCCN2C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate?
The InChIKey is XERFFCJFYXCVFJ-ZLOXQWCVSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-12-8-9-14(18-17-12)23(21)11-13-7-5-6-10-19(13)15(20)22-16(2,3)4/h8-9,13H,5-7,10-11H2,1-4H3/t13-,23+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).