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

C17H26N2O3S — CID 97176655

IUPACtert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCc1ccnc([S@@](=O)C[C@@H]2CCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O3S/c1-13-8-9-18-15(11-13)23(21)12-14-7-5-6-10-19(14)16(20)22-17(2,3)4/h8-9,11,14H,5-7,10,12H2,1-4H3/t14-,23-/m0/s1
InChIKeyHYQWBINXXCAHDT-PSLXWICFSA-N
MW338.47 g/mol
LogP3.29
Rot. Bonds3

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

tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate (PubChem CID 97176655) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
PubChem CID97176655
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Nametert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCc1ccnc([S@@](=O)C[C@@H]2CCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O3S/c1-13-8-9-18-15(11-13)23(21)12-14-7-5-6-10-19(14)16(20)22-17(2,3)4/h8-9,11,14H,5-7,10,12H2,1-4H3/t14-,23-/m0/s1
InChIKeyHYQWBINXXCAHDT-PSLXWICFSA-N
XLogP3.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl (2S)-2-[[(R)-(2-chloropyrimidin-4-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173774
tert-butyl (2R)-2-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173017
tert-butyl (2R)-2-[[(S)-(6-methylpyridazin-3-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176522
tert-butyl (2R)-2-[[(S)-(3-methylpyrazin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176167
tert-butyl (2R)-2-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173777
tert-butyl (2R)-2-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176259
tert-butyl 2-[[(4-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71634391
tert-butyl (2R)-2-[[(R)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173021
tert-butyl (2R)-2-[[(S)-(6-chloropyrimidin-4-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173023
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66570321
tert-butyl (2R)-2-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173757
tert-butyl 2-[(5-chloropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71631860

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate (CID 97176655) is tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate is Cc1ccnc([S@@](=O)C[C@@H]2CCCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The InChIKey is HYQWBINXXCAHDT-PSLXWICFSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-13-8-9-18-15(11-13)23(21)12-14-7-5-6-10-19(14)16(20)22-17(2,3)4/h8-9,11,14H,5-7,10,12H2,1-4H3/t14-,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(S)-(4-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).