1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid

C15H22BrNO2S — CID 107355402

IUPAC1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(C)c2cc(Br)cs2)CC1
InChIInChI=1S/C15H22BrNO2S/c1-3-4-15(14(18)19)5-7-17(8-6-15)11(2)13-9-12(16)10-20-13/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyUBIXSDDEMPQQLV-UHFFFAOYSA-N
MW360.32 g/mol
LogP4.54
Rot. Bonds5

About 1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid

1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 107355402) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID107355402
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(C)c2cc(Br)cs2)CC1
InChIInChI=1S/C15H22BrNO2S/c1-3-4-15(14(18)19)5-7-17(8-6-15)11(2)13-9-12(16)10-20-13/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyUBIXSDDEMPQQLV-UHFFFAOYSA-N
XLogP4.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid (CID 107355402) is 1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(C(C)c2cc(Br)cs2)CC1.
What is the InChIKey of 1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is UBIXSDDEMPQQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-3-4-15(14(18)19)5-7-17(8-6-15)11(2)13-9-12(16)10-20-13/h9-11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid?
1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 360.32 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromothiophen-2-yl)ethyl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 107355402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).