1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid

C12H16BrNO2S — CID 63137235

IUPAC1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2csc(Br)c2)C1
InChIInChI=1S/C12H16BrNO2S/c1-12(11(15)16)3-2-4-14(8-12)6-9-5-10(13)17-7-9/h5,7H,2-4,6,8H2,1H3,(H,15,16)
InChIKeyDQKYIQLQKKUTMH-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.20
Rot. Bonds3

About 1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid

1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63137235) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63137235
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2csc(Br)c2)C1
InChIInChI=1S/C12H16BrNO2S/c1-12(11(15)16)3-2-4-14(8-12)6-9-5-10(13)17-7-9/h5,7H,2-4,6,8H2,1H3,(H,15,16)
InChIKeyDQKYIQLQKKUTMH-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.20
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-[(3,4-dichlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137019
1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 65068526
3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid
CID 63136944
1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114077323
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 104823891
1-[(5-bromothiophen-3-yl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120774960
3-methyl-1-(1,2-oxazol-5-ylmethyl)piperidine-3-carboxylic acid
CID 63137246
(3R)-1-ethyl-3-methylpiperidine-3-carboxylic acid
CID 26722586
1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-methylpiperidine-3-carboxylic acid
CID 65068621
1-[(2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137295
1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 102845070

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid (CID 63137235) is 1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(Cc2csc(Br)c2)C1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is DQKYIQLQKKUTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(11(15)16)3-2-4-14(8-12)6-9-5-10(13)17-7-9/h5,7H,2-4,6,8H2,1H3,(H,15,16).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid?
1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 318.24 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63137235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).