tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate

C18H27NO3S — CID 104892469

IUPACtert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C(C(C)C(=O)c2cccs2)C1
InChIInChI=1S/C18H27NO3S/c1-12-8-9-19(17(21)22-18(3,4)5)14(11-12)13(2)16(20)15-7-6-10-23-15/h6-7,10,12-14H,8-9,11H2,1-5H3
InChIKeyVGJIHPYOPVKCDT-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate

tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate (PubChem CID 104892469) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate
PubChem CID104892469
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nametert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C(C(C)C(=O)c2cccs2)C1
InChIInChI=1S/C18H27NO3S/c1-12-8-9-19(17(21)22-18(3,4)5)14(11-12)13(2)16(20)15-7-6-10-23-15/h6-7,10,12-14H,8-9,11H2,1-5H3
InChIKeyVGJIHPYOPVKCDT-UHFFFAOYSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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 (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
CID 97176950
tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate
CID 104892466
tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate
CID 66338153
tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate
CID 97175637
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate
CID 116685366
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate
CID 104892458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate (CID 104892469) is tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)C(C(C)C(=O)c2cccs2)C1.
What is the InChIKey of tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate?
The InChIKey is VGJIHPYOPVKCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-12-8-9-19(17(21)22-18(3,4)5)14(11-12)13(2)16(20)15-7-6-10-23-15/h6-7,10,12-14H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate?
tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate has a molecular weight of 337.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 104892469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).