2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid

C16H23NO3S — CID 83198787

IUPAC2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)CCc2cccs2)C1
InChIInChI=1S/C16H23NO3S/c1-16(2,15(19)20)12-5-3-9-17(11-12)14(18)8-7-13-6-4-10-21-13/h4,6,10,12H,3,5,7-9,11H2,1-2H3,(H,19,20)
InChIKeyQXSPHYPMTVLXKN-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.03
Rot. Bonds5

About 2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid

2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid (PubChem CID 83198787) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid
PubChem CID83198787
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)CCc2cccs2)C1
InChIInChI=1S/C16H23NO3S/c1-16(2,15(19)20)12-5-3-9-17(11-12)14(18)8-7-13-6-4-10-21-13/h4,6,10,12H,3,5,7-9,11H2,1-2H3,(H,19,20)
InChIKeyQXSPHYPMTVLXKN-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849724
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849723
1-[3-(4-methylbenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110394634
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 86782835
N-propan-2-yl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxamide
CID 91953826
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95280551
1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 127247595
1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119410848
1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95578538
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid (CID 83198787) is 2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(C(=O)CCc2cccs2)C1.
What is the InChIKey of 2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid?
The InChIKey is QXSPHYPMTVLXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2,15(19)20)12-5-3-9-17(11-12)14(18)8-7-13-6-4-10-21-13/h4,6,10,12H,3,5,7-9,11H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 83198787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).