tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate

C16H24N2O2S — CID 86331864

IUPACtert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CSc2ccccn2)C1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)20-15(19)18-10-6-7-13(11-18)12-21-14-8-4-5-9-17-14/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m0/s1
InChIKeyMCMIWNRZIRETHM-ZDUSSCGKSA-N
MW308.45 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate (PubChem CID 86331864) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
PubChem CID86331864
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nametert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CSc2ccccn2)C1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)20-15(19)18-10-6-7-13(11-18)12-21-14-8-4-5-9-17-14/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m0/s1
InChIKeyMCMIWNRZIRETHM-ZDUSSCGKSA-N
XLogP3.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66570320
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302710
tert-butyl 3-(pyridin-4-ylsulfanylmethyl)piperidine-1-carboxylate
CID 71302837
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-(3-pyridin-2-yloxypropyl)piperidine-1-carboxylate
CID 71631003
tert-butyl (3R)-3-[[(1R)-1-pyridin-2-ylethoxy]methyl]piperidine-1-carboxylate
CID 97175876
tert-butyl (3R)-3-[2-(2-oxo-2-pyridin-2-ylethoxy)ethyl]piperidine-1-carboxylate
CID 97172184
tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97172528
tert-butyl (3S)-3-(2-pyrimidin-2-yloxyethyl)piperidine-1-carboxylate
CID 97172143

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate (CID 86331864) is tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CSc2ccccn2)C1.
What is the InChIKey of tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is MCMIWNRZIRETHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(2,3)20-15(19)18-10-6-7-13(11-18)12-21-14-8-4-5-9-17-14/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 308.45 g/mol, XLogP of 3.82, 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-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86331864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).