1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid

C12H14BrNO3S — CID 55178525

IUPAC1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C12H14BrNO3S/c1-12(11(16)17)2-4-14(5-3-12)10(15)8-6-9(13)18-7-8/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyZPTQSWRQHTYWND-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.84
Rot. Bonds2

About 1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid

1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 55178525) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID55178525
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C12H14BrNO3S/c1-12(11(16)17)2-4-14(5-3-12)10(15)8-6-9(13)18-7-8/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyZPTQSWRQHTYWND-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophene-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 55165489
1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 113354342
1-(3,5-dimethylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123254
1-(3,5-dihydroxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 107702562
1-(5-bromothiophene-3-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145761
1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 114021231
1-(5-bromothiophene-3-carbonyl)piperidine-4-carboxylic acid
CID 43354162
(5-bromothiophen-3-yl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 103722220
(5-bromothiophen-3-yl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 35024932
3-methyl-1-(5-methylsulfonylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120688166
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521
(5-bromothiophen-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403242

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid (CID 55178525) is 1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2csc(Br)c2)CC1.
What is the InChIKey of 1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is ZPTQSWRQHTYWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-12(11(16)17)2-4-14(5-3-12)10(15)8-6-9(13)18-7-8/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid?
1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 55178525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).