tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate

C17H25NO3S — CID 104892458

IUPACtert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate
SMILESCC1CCCC(CC(=O)c2cccs2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3S/c1-12-7-5-8-13(11-14(19)15-9-6-10-22-15)18(12)16(20)21-17(2,3)4/h6,9-10,12-13H,5,7-8,11H2,1-4H3
InChIKeySBRVXURGNMNTJR-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate

tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate (PubChem CID 104892458) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate
PubChem CID104892458
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Nametert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate
SMILESCC1CCCC(CC(=O)c2cccs2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3S/c1-12-7-5-8-13(11-14(19)15-9-6-10-22-15)18(12)16(20)21-17(2,3)4/h6,9-10,12-13H,5,7-8,11H2,1-4H3
InChIKeySBRVXURGNMNTJR-UHFFFAOYSA-N
XLogP4.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
tert-butyl (2R)-2-[[(2-oxo-2-thiophen-2-ylethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97172768
tert-butyl 2-(2-cyclohexyl-2-oxoethyl)-6-methylpiperidine-1-carboxylate
CID 104892491
tert-butyl 2-methyl-6-[2-(1-methylcyclopropyl)-2-oxoethyl]piperidine-1-carboxylate
CID 116685387
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl 4-[[(2-oxo-2-thiophen-2-ylethyl)amino]methyl]piperidine-1-carboxylate
CID 71630218
tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172674
tert-butyl (2R)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172673
tert-butyl N-[[(2R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-2-yl]methyl]carbamate
CID 97174280
tert-butyl N-[[1-(2-oxo-2-thiophen-2-ylethyl)piperidin-2-yl]methyl]carbamate
CID 71632253
tert-butyl 3-[(2-oxo-2-thiophen-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 71630347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate (CID 104892458) is tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate is CC1CCCC(CC(=O)c2cccs2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate?
The InChIKey is SBRVXURGNMNTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-12-7-5-8-13(11-14(19)15-9-6-10-22-15)18(12)16(20)21-17(2,3)4/h6,9-10,12-13H,5,7-8,11H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate?
tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 104892458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).