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

C16H30N2O2S — CID 103782872

IUPACtert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNC2CCSC2)C1
InChIInChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-9-4-5-13(11-18)6-8-17-14-7-10-21-12-14/h13-14,17H,4-12H2,1-3H3
InChIKeyCVRJLFARPKYXGG-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.12
Rot. Bonds4

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

tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate (PubChem CID 103782872) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate
PubChem CID103782872
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Nametert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNC2CCSC2)C1
InChIInChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-9-4-5-13(11-18)6-8-17-14-7-10-21-12-14/h13-14,17H,4-12H2,1-3H3
InChIKeyCVRJLFARPKYXGG-UHFFFAOYSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138
tert-butyl 3-[2-[(3-ethylcyclopentyl)amino]ethyl]piperidine-1-carboxylate
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tert-butyl 3-[2-[(3-aminocyclohexyl)amino]ethyl]piperidine-1-carboxylate
CID 107249788
tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate
CID 102672140
tert-butyl 3-[2-[(2-methylcyclopentyl)amino]ethyl]piperidine-1-carboxylate
CID 103748321
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl 3-[2-[(1-methylpyrrolidin-3-yl)amino]ethyl]pyrrolidine-1-carboxylate
CID 103748312
tert-butyl 3-[2-[(3,4-dimethylcyclohexyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107249047
tert-butyl 3-[2-(oxan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103699268
tert-butyl 3-[2-(piperidin-3-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249072

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate (CID 103782872) is tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCNC2CCSC2)C1.
What is the InChIKey of tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is CVRJLFARPKYXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-9-4-5-13(11-18)6-8-17-14-7-10-21-12-14/h13-14,17H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 314.50 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 103782872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).