tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate

C14H21N3O2S — CID 97031778

IUPACtert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Sc2cnccn2)C1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-8-4-5-11(10-17)20-12-9-15-6-7-16-12/h6-7,9,11H,4-5,8,10H2,1-3H3/t11-/m0/s1
InChIKeyQIYDKIUYXQDZLR-NSHDSACASA-N
MW295.41 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate

tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate (PubChem CID 97031778) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate
PubChem CID97031778
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nametert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Sc2cnccn2)C1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-8-4-5-11(10-17)20-12-9-15-6-7-16-12/h6-7,9,11H,4-5,8,10H2,1-3H3/t11-/m0/s1
InChIKeyQIYDKIUYXQDZLR-NSHDSACASA-N
XLogP2.97
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 66570313
tert-butyl (3R)-3-(6-methylpyridazin-3-yl)sulfanylpiperidine-1-carboxylate
CID 97031863
tert-butyl 3-pyrazin-2-yloxypiperidine-1-carboxylate
CID 24902489
tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031833
tert-butyl (3R)-3-[(6-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 96889542
tert-butyl 3-(1-pyrazin-2-ylethoxy)piperidine-1-carboxylate
CID 71633656
tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
CID 97031839
tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate
CID 71631285
tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 90059765
tert-butyl 3-[methyl-(2-oxo-2-pyrazin-2-ylethyl)amino]piperidine-1-carboxylate
CID 71647334

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate (CID 97031778) is tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Sc2cnccn2)C1.
What is the InChIKey of tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate?
The InChIKey is QIYDKIUYXQDZLR-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,3)19-13(18)17-8-4-5-11(10-17)20-12-9-15-6-7-16-12/h6-7,9,11H,4-5,8,10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate?
tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-pyrazin-2-ylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 97031778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).