tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate

C18H36N2O2S — CID 103702169

IUPACtert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate
SMILESCCC(CC)(CNCC1CCCN(C(=O)OC(C)(C)C)C1)SC
InChIInChI=1S/C18H36N2O2S/c1-7-18(8-2,23-6)14-19-12-15-10-9-11-20(13-15)16(21)22-17(3,4)5/h15,19H,7-14H2,1-6H3
InChIKeyNFWWLDALWZOIOJ-UHFFFAOYSA-N
MW344.57 g/mol
LogP4.14
Rot. Bonds7

About tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 103702169) has the molecular formula C18H36N2O2S and a molecular weight of 344.57 g/mol. Its IUPAC name is tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate
PubChem CID103702169
Molecular FormulaC18H36N2O2S
Molecular Weight344.57 g/mol
Exact Mass344.25
IUPAC Nametert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate
SMILESCCC(CC)(CNCC1CCCN(C(=O)OC(C)(C)C)C1)SC
InChIInChI=1S/C18H36N2O2S/c1-7-18(8-2,23-6)14-19-12-15-10-9-11-20(13-15)16(21)22-17(3,4)5/h15,19H,7-14H2,1-6H3
InChIKeyNFWWLDALWZOIOJ-UHFFFAOYSA-N
XLogP4.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]piperidine-1-carboxylate
CID 104857530
tert-butyl 3-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]piperidine-1-carboxylate
CID 104625113
tert-butyl 3-[(2,2,3,3-tetrafluoropropylamino)methyl]piperidine-1-carboxylate
CID 103529632
tert-butyl 3-[(4-methylsulfanylbutylamino)methyl]piperidine-1-carboxylate
CID 115639323
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate
CID 115703001
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 3-[[(2-hydroxy-3-methylbutyl)amino]methyl]piperidine-1-carboxylate
CID 111434433
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-[(2-methylbutanoylamino)methyl]piperidine-1-carboxylate
CID 60618286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate (CID 103702169) is tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate is CCC(CC)(CNCC1CCCN(C(=O)OC(C)(C)C)C1)SC.
What is the InChIKey of tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is NFWWLDALWZOIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2S/c1-7-18(8-2,23-6)14-19-12-15-10-9-11-20(13-15)16(21)22-17(3,4)5/h15,19H,7-14H2,1-6H3.
What are the key properties of tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 344.57 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103702169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).