ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate

C13H19BrNO2S+ — CID 2056167

IUPACethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2ccc(Br)s2)C1
InChIInChI=1S/C13H18BrNO2S/c1-2-17-13(16)10-4-3-7-15(8-10)9-11-5-6-12(14)18-11/h5-6,10H,2-4,7-9H2,1H3/p+1/t10-/m0/s1
InChIKeyGLLQFVYJKHCUNA-JTQLQIEISA-O
MW333.27 g/mol
LogP1.87
Rot. Bonds4

About ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 2056167) has the molecular formula C13H19BrNO2S+ and a molecular weight of 333.27 g/mol. Its IUPAC name is ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate
PubChem CID2056167
Molecular FormulaC13H19BrNO2S+
Molecular Weight333.27 g/mol
Exact Mass332.03
IUPAC Nameethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2ccc(Br)s2)C1
InChIInChI=1S/C13H18BrNO2S/c1-2-17-13(16)10-4-3-7-15(8-10)9-11-5-6-12(14)18-11/h5-6,10H,2-4,7-9H2,1H3/p+1/t10-/m0/s1
InChIKeyGLLQFVYJKHCUNA-JTQLQIEISA-O
XLogP1.87
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-[(3-methyl-2-thienyl)methyl]-3-piperidinecarboxylate
CID 2838029
Ethyl 1-(2-thienylmethyl)-3-piperidinecarboxylate
CID 2838351
Ethyl 1-((5-bromothiophen-2-yl)methyl)piperidine-4-carboxylate
CID 764674
Ethyl 1-[(4-bromo-2-thienyl)methyl]-3-piperidinecarboxylate
CID 2837924
Ethyl 1-[(5-bromo-2-thienyl)methyl]-3-piperidinecarboxylate
CID 2838657
Methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 43139705
ethyl (3S)-1-[(4-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 762943
ethyl (3R)-1-[(4-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 762944
ethyl (3S)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate
CID 763256
ethyl (3R)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylate
CID 763258
ethyl (3S)-1-(thiophen-2-ylmethyl)piperidine-3-carboxylate
CID 764279
ethyl (3R)-1-(thiophen-2-ylmethyl)piperidine-3-carboxylate
CID 764282

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate (CID 2056167) is ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cc2ccc(Br)s2)C1.
What is the InChIKey of ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is GLLQFVYJKHCUNA-JTQLQIEISA-O. The full InChI is InChI=1S/C13H18BrNO2S/c1-2-17-13(16)10-4-3-7-15(8-10)9-11-5-6-12(14)18-11/h5-6,10H,2-4,7-9H2,1H3/p+1/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 333.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 2056167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).