tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate

C17H32N2O2S — CID 102672140

IUPACtert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate
SMILESCC1SCCC1NCCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O2S/c1-13-15(8-11-22-13)18-9-7-14-6-5-10-19(12-14)16(20)21-17(2,3)4/h13-15,18H,5-12H2,1-4H3
InChIKeyIMUCYJBIFVQVKU-UHFFFAOYSA-N
MW328.52 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 102672140) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate
PubChem CID102672140
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Nametert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate
SMILESCC1SCCC1NCCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O2S/c1-13-15(8-11-22-13)18-9-7-14-6-5-10-19(12-14)16(20)21-17(2,3)4/h13-15,18H,5-12H2,1-4H3
InChIKeyIMUCYJBIFVQVKU-UHFFFAOYSA-N
XLogP3.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-[(2-methylcyclopentyl)amino]ethyl]piperidine-1-carboxylate
CID 103748321
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-[2-(thiolan-3-ylamino)ethyl]piperidine-1-carboxylate
CID 103782872
tert-butyl 3-[2-[(2-methylcyclopentyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 103748309
tert-butyl 3-[2-[(3-ethylcyclopentyl)amino]ethyl]piperidine-1-carboxylate
CID 103699329
tert-butyl 3-[2-[(3-aminocyclohexyl)amino]ethyl]piperidine-1-carboxylate
CID 107249788
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
CID 102672017
tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 103745414
tert-butyl 3-[2-(5,5-dimethylhexan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 114279953
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 3-[[(2-hydroxycyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 103680177

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate (CID 102672140) is tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate is CC1SCCC1NCCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is IMUCYJBIFVQVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-13-15(8-11-22-13)18-9-7-14-6-5-10-19(12-14)16(20)21-17(2,3)4/h13-15,18H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 328.52 g/mol, XLogP of 3.51, 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-[(2-methylthiolan-3-yl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 102672140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).