1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid

C12H14BrNO3S — CID 122083668

IUPAC1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1sccc1Br
InChIInChI=1S/C12H14BrNO3S/c1-7-2-3-8(12(16)17)6-14(7)11(15)10-9(13)4-5-18-10/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyBMTDNLSBMZMCJX-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.84
Rot. Bonds2

About 1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid

1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083668) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122083668
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1sccc1Br
InChIInChI=1S/C12H14BrNO3S/c1-7-2-3-8(12(16)17)6-14(7)11(15)10-9(13)4-5-18-10/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyBMTDNLSBMZMCJX-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

(3S,6R)-1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95584966
1-(3-ethylthiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083600
(4-bromo-2-methylpyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone
CID 130993868
1-(3-bromothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63804287
(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122115284
(2R)-1-(3-bromothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 79034454
(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103715039
(3-bromothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 62613244
1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113905
1-(4,5-dimethylthiophene-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112886
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083558
1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid (CID 122083668) is 1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is BMTDNLSBMZMCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-7-2-3-8(12(16)17)6-14(7)11(15)10-9(13)4-5-18-10/h4-5,7-8H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
1-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-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-(3-bromothiophene-2-carbonyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).