ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate

C13H18BrNO2S — CID 2838657

IUPACethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(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
InChIKeyGLLQFVYJKHCUNA-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.29
Rot. Bonds4

About ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate

ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 2838657) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
PubChem CID2838657
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Nameethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(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
InChIKeyGLLQFVYJKHCUNA-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 81339175
ethyl (3S)-1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylate
CID 129350627
ethyl (3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 81339167
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
ethyl (3S)-1-[(5-methoxycarbonylfuran-2-yl)methyl]piperidine-3-carboxylate
CID 81338404
ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate
CID 106270387
1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4044656
ethyl 1-[(4-morpholin-4-ylphenyl)methyl]piperidine-3-carboxylate
CID 75385964
ethyl (3R)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxylate
CID 81361290

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate (CID 2838657) is ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccc(Br)s2)C1.
What is the InChIKey of ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is GLLQFVYJKHCUNA-UHFFFAOYSA-N. 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.
What are the key properties of ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate?
ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 332.26 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 2838657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).