ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate

C13H19NO2S — CID 2838351

IUPACethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cccs2)C1
InChIInChI=1S/C13H19NO2S/c1-2-16-13(15)11-5-3-7-14(9-11)10-12-6-4-8-17-12/h4,6,8,11H,2-3,5,7,9-10H2,1H3
InChIKeyULKSOVUNGLZHNE-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.52
Rot. Bonds4

About ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate

ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate (PubChem CID 2838351) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate
PubChem CID2838351
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cccs2)C1
InChIInChI=1S/C13H19NO2S/c1-2-16-13(15)11-5-3-7-14(9-11)10-12-6-4-8-17-12/h4,6,8,11H,2-3,5,7,9-10H2,1H3
InChIKeyULKSOVUNGLZHNE-UHFFFAOYSA-N
XLogP2.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate (CID 2838351) is ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2cccs2)C1.
What is the InChIKey of ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate?
The InChIKey is ULKSOVUNGLZHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-16-13(15)11-5-3-7-14(9-11)10-12-6-4-8-17-12/h4,6,8,11H,2-3,5,7,9-10H2,1H3.
What are the key properties of ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate?
ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(thiophen-2-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 2838351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).