1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid

C12H15BrClNO2S — CID 122084211

IUPAC1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C12H15BrClNO2S/c1-7-2-3-8(12(16)17)5-15(7)6-9-4-10(13)11(14)18-9/h4,7-8H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyUFSUXBUIYGWXKO-UHFFFAOYSA-N
MW352.68 g/mol
LogP3.85
Rot. Bonds3

About 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid

1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122084211) has the molecular formula C12H15BrClNO2S and a molecular weight of 352.68 g/mol. Its IUPAC name is 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122084211
Molecular FormulaC12H15BrClNO2S
Molecular Weight352.68 g/mol
Exact Mass350.97
IUPAC Name1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C12H15BrClNO2S/c1-7-2-3-8(12(16)17)5-15(7)6-9-4-10(13)11(14)18-9/h4,7-8H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyUFSUXBUIYGWXKO-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125223
1-(1-benzothiophen-2-ylmethyl)-6-methylpiperidine-3-carboxylic acid
CID 122124474
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124380
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
1-[(2-chlorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084082
1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084199
6-methyl-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 122124497
1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperazine
CID 120837065
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 102845084
1-(2,2-dimethylpropyl)-6-methylpiperidine-3-carboxylic acid
CID 130901537

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid (CID 122084211) is 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1Cc1cc(Br)c(Cl)s1.
What is the InChIKey of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is UFSUXBUIYGWXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2S/c1-7-2-3-8(12(16)17)5-15(7)6-9-4-10(13)11(14)18-9/h4,7-8H,2-3,5-6H2,1H3,(H,16,17).
What are the key properties of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid?
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 352.68 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122084211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).