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

C12H15BrClNO2S — CID 102845210

IUPAC1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C12H15BrClNO2S/c1-12(11(16)17)4-2-3-5-15(12)7-8-6-9(13)10(14)18-8/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyLFHHVKUBNIFMKZ-UHFFFAOYSA-N
MW352.68 g/mol
LogP3.99
Rot. Bonds3

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

1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 102845210) 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]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID102845210
Molecular FormulaC12H15BrClNO2S
Molecular Weight352.68 g/mol
Exact Mass350.97
IUPAC Name1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C12H15BrClNO2S/c1-12(11(16)17)4-2-3-5-15(12)7-8-6-9(13)10(14)18-8/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyLFHHVKUBNIFMKZ-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromofuran-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 106889590
1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598930
1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 114454983
1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 113431096
1-[(2-chloro-4-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598848
2-methyl-1-(1,3-thiazol-4-ylmethyl)piperidine-2-carboxylic acid
CID 104598838
2-methyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 113431089
2-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)piperidine-2-carboxylic acid
CID 104598887
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598857
1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
CID 104598777
1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 136555618
1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598966

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid (CID 102845210) is 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1Cc1cc(Br)c(Cl)s1.
What is the InChIKey of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is LFHHVKUBNIFMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2S/c1-12(11(16)17)4-2-3-5-15(12)7-8-6-9(13)10(14)18-8/h6H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid?
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 352.68 g/mol, XLogP of 3.99, 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]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 102845210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).