tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate

C12H23NO2S — CID 21087276

IUPACtert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
SMILESCSCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23NO2S/c1-12(2,3)15-11(14)13-7-5-10(6-8-13)9-16-4/h10H,5-9H2,1-4H3
InChIKeyKIRMNFFNLWENFV-UHFFFAOYSA-N
MW245.39 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate

tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate (PubChem CID 21087276) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
PubChem CID21087276
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
SMILESCSCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23NO2S/c1-12(2,3)15-11(14)13-7-5-10(6-8-13)9-16-4/h10H,5-9H2,1-4H3
InChIKeyKIRMNFFNLWENFV-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 161023381
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(5-chloropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303122
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
CID 142541319
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate (CID 21087276) is tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate is CSCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is KIRMNFFNLWENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-12(2,3)15-11(14)13-7-5-10(6-8-13)9-16-4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate?
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 245.39 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 21087276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).