tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate

C16H24N2O3S — CID 97172578

IUPACtert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2ccncc2)C1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-10-4-5-13(11-18)12-22(20)14-6-8-17-9-7-14/h6-9,13H,4-5,10-12H2,1-3H3/t13-,22+/m0/s1
InChIKeyQSIFMGLHMQMCTB-WHEQGISXSA-N
MW324.45 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate (PubChem CID 97172578) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
PubChem CID97172578
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2ccncc2)C1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-10-4-5-13(11-18)12-22(20)14-6-8-17-9-7-14/h6-9,13H,4-5,10-12H2,1-3H3/t13-,22+/m0/s1
InChIKeyQSIFMGLHMQMCTB-WHEQGISXSA-N
XLogP2.84
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3S)-3-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172646
tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate
CID 71631285
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176263
tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176473
tert-butyl 3-(pyridin-4-ylsulfanylmethyl)piperidine-1-carboxylate
CID 71302837
tert-butyl (3S)-3-(pyridin-4-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172498
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl 3-(pyridin-4-ylmethylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71630494
tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate
CID 165452616
tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172550
tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate
CID 71302834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate (CID 97172578) is tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2ccncc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate?
The InChIKey is QSIFMGLHMQMCTB-WHEQGISXSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,3)21-15(19)18-10-4-5-13(11-18)12-22(20)14-6-8-17-9-7-14/h6-9,13H,4-5,10-12H2,1-3H3/t13-,22+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).