tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate

C15H23N3O2S — CID 97031777

IUPACtert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CSc1cnccn1
InChIInChI=1S/C15H23N3O2S/c1-15(2,3)20-14(19)18-9-5-4-6-12(18)11-21-13-10-16-7-8-17-13/h7-8,10,12H,4-6,9,11H2,1-3H3/t12-/m0/s1
InChIKeyWSHXAHPZFQLDMM-LBPRGKRZSA-N
MW309.43 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate

tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate (PubChem CID 97031777) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate
PubChem CID97031777
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Nametert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CSc1cnccn1
InChIInChI=1S/C15H23N3O2S/c1-15(2,3)20-14(19)18-9-5-4-6-12(18)11-21-13-10-16-7-8-17-13/h7-8,10,12H,4-6,9,11H2,1-3H3/t12-/m0/s1
InChIKeyWSHXAHPZFQLDMM-LBPRGKRZSA-N
XLogP3.36
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66570321
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
tert-butyl (2R)-2-[(3-methylpyrazin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031783
tert-butyl (2S)-2-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031753
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 66570325
tert-butyl (2S)-2-(3-pyrazin-2-yloxypropyl)piperidine-1-carboxylate
CID 97173227
tert-butyl (2S)-2-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 95376646
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031836
tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 90059765
tert-butyl 2-[[methyl(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647694

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate (CID 97031777) is tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CSc1cnccn1.
What is the InChIKey of tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is WSHXAHPZFQLDMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-15(2,3)20-14(19)18-9-5-4-6-12(18)11-21-13-10-16-7-8-17-13/h7-8,10,12H,4-6,9,11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.36, 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-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 97031777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).