ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate

C13H19BrNO2S+ — CID 6939889

IUPACethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H18BrNO2S/c1-2-17-13(16)10-5-7-15(8-6-10)9-11-3-4-12(14)18-11/h3-4,10H,2,5-9H2,1H3/p+1
InChIKeyUVZGXYVKHLOQTG-UHFFFAOYSA-O
MW333.27 g/mol
LogP1.87
Rot. Bonds4

About ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 6939889) has the molecular formula C13H19BrNO2S+ and a molecular weight of 333.27 g/mol. Its IUPAC name is ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID6939889
Molecular FormulaC13H19BrNO2S+
Molecular Weight333.27 g/mol
Exact Mass332.03
IUPAC Nameethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H18BrNO2S/c1-2-17-13(16)10-5-7-15(8-6-10)9-11-3-4-12(14)18-11/h3-4,10H,2,5-9H2,1H3/p+1
InChIKeyUVZGXYVKHLOQTG-UHFFFAOYSA-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 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-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-(2-thienylmethyl)-4-piperidinecarboxylate
CID 764508
Ethyl 1-((5-fluorothiophen-2-yl)methyl)piperidine-4-carboxylate
CID 50896519
Ethyl 1-[(4-bromo-2-thienyl)methyl]-4-piperidinecarboxylate
CID 764002
Ethyl 1-((5-bromothiophen-2-yl)methyl)piperidine-4-carboxylate
CID 764674
Ethyl1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylate
CID 765073
Ethyl 1-[(5-bromo-2-thienyl)methyl]-3-piperidinecarboxylate
CID 2838657
Methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
Methyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 43139705
Ethyl 1-(5-bromothiophene-2-carbonyl)piperidine-4-carboxylate
CID 43404097
methyl (2R)-2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 59906036
Ethyl 1-[(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylate
CID 62027079
Ethane;ethyl 1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylate
CID 143917563

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate (CID 6939889) is ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is UVZGXYVKHLOQTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18BrNO2S/c1-2-17-13(16)10-5-7-15(8-6-10)9-11-3-4-12(14)18-11/h3-4,10H,2,5-9H2,1H3/p+1.
What are the key properties of ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-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 1-[(5-bromothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 6939889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).