3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid

C13H17NO3S — CID 107069583

IUPAC3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Cc2cccs2)C1C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9-4-2-6-14(12(9)13(16)17)11(15)8-10-5-3-7-18-10/h3,5,7,9,12H,2,4,6,8H2,1H3,(H,16,17)
InChIKeyAURUQTLKVFAGSQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.00
Rot. Bonds3

About 3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid

3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid (PubChem CID 107069583) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid
PubChem CID107069583
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Cc2cccs2)C1C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9-4-2-6-14(12(9)13(16)17)11(15)8-10-5-3-7-18-10/h3,5,7,9,12H,2,4,6,8H2,1H3,(H,16,17)
InChIKeyAURUQTLKVFAGSQ-UHFFFAOYSA-N
XLogP2.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 81483813
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 50747412
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119650884
1-[2-(3-fluorophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069665
1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069632
(1S,2S,5R)-3-(2-thiophen-2-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 11877878
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-thiophen-2-ylethanone
CID 1093249
1-[2-(3-methoxyphenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069662
1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 95343864
2-thiophen-2-yl-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone
CID 91815998
1-[3-(2-aminophenyl)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107273461

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid (CID 107069583) is 3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid is CC1CCCN(C(=O)Cc2cccs2)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid?
The InChIKey is AURUQTLKVFAGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-4-2-6-14(12(9)13(16)17)11(15)8-10-5-3-7-18-10/h3,5,7,9,12H,2,4,6,8H2,1H3,(H,16,17).
What are the key properties of 3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid?
3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107069583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).