tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate

C15H23N3O3S — CID 71631285

IUPACtert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CS(=O)c2cnccn2)C1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(19)18-8-4-5-12(10-18)11-22(20)13-9-16-6-7-17-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyDUGZMBQMVTWDHM-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate

tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate (PubChem CID 71631285) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate
PubChem CID71631285
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Nametert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CS(=O)c2cnccn2)C1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(19)18-8-4-5-12(10-18)11-22(20)13-9-16-6-7-17-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyDUGZMBQMVTWDHM-UHFFFAOYSA-N
XLogP2.23
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176473
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172550
tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172558
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176263
tert-butyl (3S)-3-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172646
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethoxy]methyl]piperidine-1-carboxylate
CID 97175881
tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate
CID 165452616
tert-butyl (3R)-3-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172657
tert-butyl 3-[2-(1-pyrazin-2-ylethoxy)ethyl]piperidine-1-carboxylate
CID 71633709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate (CID 71631285) is tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CS(=O)c2cnccn2)C1.
What is the InChIKey of tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate?
The InChIKey is DUGZMBQMVTWDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)21-14(19)18-8-4-5-12(10-18)11-22(20)13-9-16-6-7-17-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate?
tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71631285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).