tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate

C15H23N3O2S — CID 97031863

IUPACtert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate
SMILESCc1ccc(S[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C15H23N3O2S/c1-11-7-8-13(17-16-11)21-12-6-5-9-18(10-12)14(19)20-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1
InChIKeyRFGHCWSXTKJOCW-GFCCVEGCSA-N
MW309.44 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate

tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate (PubChem CID 97031863) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate
PubChem CID97031863
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Nametert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate
SMILESCc1ccc(S[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C15H23N3O2S/c1-11-7-8-13(17-16-11)21-12-6-5-9-18(10-12)14(19)20-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1
InChIKeyRFGHCWSXTKJOCW-GFCCVEGCSA-N
XLogP3.28
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 66570313
tert-butyl 3-(6-chloropyridazin-3-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302775
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl (3R)-3-[(6-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 96889542
tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031833
tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate
CID 97031778
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
CID 97031839
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate (CID 97031863) is tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate is Cc1ccc(S[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1.
What is the InChIKey of tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate?
The InChIKey is RFGHCWSXTKJOCW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11-7-8-13(17-16-11)21-12-6-5-9-18(10-12)14(19)20-15(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate?
tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate has a molecular weight of 309.44 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 97031863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).