tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate

C17H23N3O3S — CID 97172550

IUPACtert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2cc(C#N)ccn2)C1
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)23-16(21)20-8-4-5-14(11-20)12-24(22)15-9-13(10-18)6-7-19-15/h6-7,9,14H,4-5,8,11-12H2,1-3H3/t14-,24+/m0/s1
InChIKeyLVFBJEOHOOKJQX-LFPIHBKWSA-N
MW349.46 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate (PubChem CID 97172550) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
PubChem CID97172550
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nametert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2cc(C#N)ccn2)C1
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)23-16(21)20-8-4-5-14(11-20)12-24(22)15-9-13(10-18)6-7-19-15/h6-7,9,14H,4-5,8,11-12H2,1-3H3/t14-,24+/m0/s1
InChIKeyLVFBJEOHOOKJQX-LFPIHBKWSA-N
XLogP2.71
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173017
tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate
CID 71631285
tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302710
tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170956
tert-butyl (3R)-3-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 97172024
tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176473
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176263
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172558
tert-butyl (3S)-3-[[(R)-pyridin-4-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172646
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate (CID 97172550) is tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C[S@@](=O)c2cc(C#N)ccn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The InChIKey is LVFBJEOHOOKJQX-LFPIHBKWSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-17(2,3)23-16(21)20-8-4-5-14(11-20)12-24(22)15-9-13(10-18)6-7-19-15/h6-7,9,14H,4-5,8,11-12H2,1-3H3/t14-,24+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).