tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate

C16H32N2O3S — CID 107252389

IUPACtert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate
SMILESCSCCCNCCOC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H32N2O3S/c1-16(2,3)21-15(19)18-10-6-14(7-11-18)20-12-9-17-8-5-13-22-4/h14,17H,5-13H2,1-4H3
InChIKeyUFGWMVKYADOHRF-UHFFFAOYSA-N
MW332.51 g/mol
LogP2.75
Rot. Bonds8

About tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate

tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate (PubChem CID 107252389) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate
PubChem CID107252389
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Nametert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate
SMILESCSCCCNCCOC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H32N2O3S/c1-16(2,3)21-15(19)18-10-6-14(7-11-18)20-12-9-17-8-5-13-22-4/h14,17H,5-13H2,1-4H3
InChIKeyUFGWMVKYADOHRF-UHFFFAOYSA-N
XLogP2.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[(3-amino-3-methylbutyl)amino]propoxy]piperidine-1-carboxylate
CID 112753939
tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249127
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl 4-[2-(oxolan-2-ylmethylamino)ethoxy]piperidine-1-carboxylate
CID 107252367
tert-butyl 4-[3-(cyclobutylamino)propoxy]piperidine-1-carboxylate
CID 107252410
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethylamino]butanoic acid
CID 107252354
tert-butyl 4-[2-(trioxidanylsulfanyl)ethoxy]piperidine-1-carboxylate
CID 58676257
tert-butyl 4-[2-(1,1-difluoropropan-2-ylamino)ethoxy]piperidine-1-carboxylate
CID 107252356
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
tert-butyl 3-[(4-methylsulfanylbutylamino)methyl]piperidine-1-carboxylate
CID 115639323
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethoxy]acetic acid
CID 139578894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate (CID 107252389) is tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate is CSCCCNCCOC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate?
The InChIKey is UFGWMVKYADOHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-16(2,3)21-15(19)18-10-6-14(7-11-18)20-12-9-17-8-5-13-22-4/h14,17H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate has a molecular weight of 332.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-methylsulfanylpropylamino)ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 107252389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).