tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate

C17H34N2O2S — CID 103948614

IUPACtert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate
SMILESCCSCC(C)NC(C)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H34N2O2S/c1-7-22-12-13(2)18-14(3)15-9-8-10-19(11-15)16(20)21-17(4,5)6/h13-15,18H,7-12H2,1-6H3
InChIKeyHMSMVVLAEUAJLC-UHFFFAOYSA-N
MW330.54 g/mol
LogP3.75
Rot. Bonds6

About tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate

tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate (PubChem CID 103948614) has the molecular formula C17H34N2O2S and a molecular weight of 330.54 g/mol. Its IUPAC name is tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate
PubChem CID103948614
Molecular FormulaC17H34N2O2S
Molecular Weight330.54 g/mol
Exact Mass330.23
IUPAC Nametert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate
SMILESCCSCC(C)NC(C)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H34N2O2S/c1-7-22-12-13(2)18-14(3)15-9-8-10-19(11-15)16(20)21-17(4,5)6/h13-15,18H,7-12H2,1-6H3
InChIKeyHMSMVVLAEUAJLC-UHFFFAOYSA-N
XLogP3.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 113232684
tert-butyl 3-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 65312713
tert-butyl 3-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 104980417
tert-butyl 3-[1-[(4-hydroxy-3-methylbutan-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 103948438
tert-butyl 3-[1-(2,2-dimethylbutylamino)ethyl]piperidine-1-carboxylate
CID 103460936
tert-butyl 3-[1-(ethoxyamino)ethyl]piperidine-1-carboxylate
CID 82709755
tert-butyl 3-[1-(1,1-difluoropropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 107247336
tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308
tert-butyl 3-[1-(2-methylpentan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 103949617
2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethylamino]acetic acid
CID 63586245
tert-butyl 3-[1-[(1-hydroxy-2-methylbutan-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 103680604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate (CID 103948614) is tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate is CCSCC(C)NC(C)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is HMSMVVLAEUAJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2S/c1-7-22-12-13(2)18-14(3)15-9-8-10-19(11-15)16(20)21-17(4,5)6/h13-15,18H,7-12H2,1-6H3.
What are the key properties of tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 330.54 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 103948614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).