tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate

C17H25NO2S — CID 69343898

IUPACtert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CSc1ccccc1
InChIInChI=1S/C17H25NO2S/c1-17(2,3)20-16(19)18-12-8-7-9-14(18)13-21-15-10-5-4-6-11-15/h4-6,10-11,14H,7-9,12-13H2,1-3H3
InChIKeyZUDJROFHRGPHPD-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.57
Rot. Bonds3

About tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate

tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate (PubChem CID 69343898) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
PubChem CID69343898
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CSc1ccccc1
InChIInChI=1S/C17H25NO2S/c1-17(2,3)20-16(19)18-12-8-7-9-14(18)13-21-15-10-5-4-6-11-15/h4-6,10-11,14H,7-9,12-13H2,1-3H3
InChIKeyZUDJROFHRGPHPD-UHFFFAOYSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2R)-2-[(3-chloroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031687
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
tert-butyl 2-[(benzylideneamino)methyl]piperidine-1-carboxylate
CID 146680133
tert-butyl (2R)-2-[(3-methylpyrazin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031783
tert-butyl 2-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66570321
tert-butyl (2S)-2-(pyrazin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 97031777
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 71302286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate (CID 69343898) is tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CSc1ccccc1.
What is the InChIKey of tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is ZUDJROFHRGPHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-17(2,3)20-16(19)18-12-8-7-9-14(18)13-21-15-10-5-4-6-11-15/h4-6,10-11,14H,7-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate?
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 307.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 69343898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).