1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid

C12H14BrNO3S — CID 119166508

IUPAC1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C12H14BrNO3S/c13-10-2-1-9(18-10)7-11(15)14-5-3-8(4-6-14)12(16)17/h1-2,8H,3-7H2,(H,16,17)
InChIKeyROGVEXNLOZXBQF-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.38
Rot. Bonds3

About 1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid

1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid (PubChem CID 119166508) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid
PubChem CID119166508
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C12H14BrNO3S/c13-10-2-1-9(18-10)7-11(15)14-5-3-8(4-6-14)12(16)17/h1-2,8H,3-7H2,(H,16,17)
InChIKeyROGVEXNLOZXBQF-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-bromothiophen-2-yl)ethanone
CID 119413490
6-[2-(5-bromothiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175163
1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801531
1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110800957
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804583
1-[2-(5-chlorothiophen-2-yl)acetyl]piperidine-4-carboxamide
CID 110767679
1-[2-(4-hydroxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 28934157
2-(5-bromothiophen-2-yl)-1-[(2S)-2-ethylmorpholin-4-yl]ethanone
CID 96547494
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-4-carboxylic acid
CID 17494701
1-[4-(5-bromothiophen-2-yl)butanoyl]-2-methylpiperidine-4-carboxylic acid
CID 106741887
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromothiophen-2-yl)ethanone
CID 119634670
N-benzyl-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-4-carboxamide
CID 24516071

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid (CID 119166508) is 1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is ROGVEXNLOZXBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-10-2-1-9(18-10)7-11(15)14-5-3-8(4-6-14)12(16)17/h1-2,8H,3-7H2,(H,16,17).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid?
1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119166508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).