1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid

C12H14BrNO4S — CID 112568140

IUPAC1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(Br)s2)CC1C(=O)O
InChIInChI=1S/C12H14BrNO4S/c13-10-2-1-7(19-10)5-14-4-3-8(11(15)16)9(6-14)12(17)18/h1-2,8-9H,3-6H2,(H,15,16)(H,17,18)
InChIKeyYXWOWOABSKUEHA-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.12
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid

1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid (PubChem CID 112568140) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid
PubChem CID112568140
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(Br)s2)CC1C(=O)O
InChIInChI=1S/C12H14BrNO4S/c13-10-2-1-7(19-10)5-14-4-3-8(11(15)16)9(6-14)12(17)18/h1-2,8-9H,3-6H2,(H,15,16)(H,17,18)
InChIKeyYXWOWOABSKUEHA-UHFFFAOYSA-N
XLogP2.12
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
CID 79608935
(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 68892622
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
2-[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648359
(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 86634994
1-[(5-bromothiophen-2-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 55219165
1-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine
CID 115688536
1-[(5-bromothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 48542178
1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol
CID 106672227
N-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetamide
CID 49437929
4-[(5-bromothiophen-2-yl)methyl]-6-methyl-1,4-thiazepane
CID 130820270
(2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid
CID 69261350

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid (CID 112568140) is 1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid is O=C(O)C1CCN(Cc2ccc(Br)s2)CC1C(=O)O.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid?
The InChIKey is YXWOWOABSKUEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c13-10-2-1-7(19-10)5-14-4-3-8(11(15)16)9(6-14)12(17)18/h1-2,8-9H,3-6H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid?
1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid has a molecular weight of 348.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 112568140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).