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

C12H15BrClNO2S — CID 122125223

IUPAC1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C12H15BrClNO2S/c1-7-2-8(12(16)17)5-15(4-7)6-9-3-10(13)11(14)18-9/h3,7-8H,2,4-6H2,1H3,(H,16,17)
InChIKeyRCHLNTDVXYGGBL-UHFFFAOYSA-N
MW352.68 g/mol
LogP3.71
Rot. Bonds3

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

1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122125223) 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]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122125223
Molecular FormulaC12H15BrClNO2S
Molecular Weight352.68 g/mol
Exact Mass350.97
IUPAC Name1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C12H15BrClNO2S/c1-7-2-8(12(16)17)5-15(4-7)6-9-3-10(13)11(14)18-9/h3,7-8H,2,4-6H2,1H3,(H,16,17)
InChIKeyRCHLNTDVXYGGBL-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084211
1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125116
1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125340
5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122125506
1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 102845084
1-[(4,5-dibromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 102845048
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125314
3-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane
CID 120845696
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121261
1-[(2,5-dichlorothiophen-3-yl)methyl]azetidine-3-carboxylic acid
CID 122046725
5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
CID 122125407

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid (CID 122125223) is 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(Cc2cc(Br)c(Cl)s2)C1.
What is the InChIKey of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is RCHLNTDVXYGGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2S/c1-7-2-8(12(16)17)5-15(4-7)6-9-3-10(13)11(14)18-9/h3,7-8H,2,4-6H2,1H3,(H,16,17).
What are the key properties of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 352.68 g/mol, XLogP of 3.71, 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]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).