tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate

C14H19F2NO2S — CID 166519232

IUPACtert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cccs2)C1
InChIInChI=1S/C14H19F2NO2S/c1-13(2,3)19-12(18)17-7-6-14(15,16)10(9-17)11-5-4-8-20-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyMJHPBFJFBOYSGC-UHFFFAOYSA-N
MW303.37 g/mol
LogP4.11
Rot. Bonds1

About tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate

tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate (PubChem CID 166519232) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
PubChem CID166519232
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Nametert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cccs2)C1
InChIInChI=1S/C14H19F2NO2S/c1-13(2,3)19-12(18)17-7-6-14(15,16)10(9-17)11-5-4-8-20-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyMJHPBFJFBOYSGC-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate (CID 166519232) is tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2cccs2)C1.
What is the InChIKey of tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate?
The InChIKey is MJHPBFJFBOYSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-13(2,3)19-12(18)17-7-6-14(15,16)10(9-17)11-5-4-8-20-11/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate?
tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 166519232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).