3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid

C12H18N2O3S — CID 62216603

IUPAC3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid
SMILESN#CCSCC(=O)N1CCCCC1CCC(=O)O
InChIInChI=1S/C12H18N2O3S/c13-6-8-18-9-11(15)14-7-2-1-3-10(14)4-5-12(16)17/h10H,1-5,7-9H2,(H,16,17)
InChIKeyRZIIBAUUVAORLH-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.49
Rot. Bonds6

About 3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid

3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid (PubChem CID 62216603) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid
PubChem CID62216603
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid
SMILESN#CCSCC(=O)N1CCCCC1CCC(=O)O
InChIInChI=1S/C12H18N2O3S/c13-6-8-18-9-11(15)14-7-2-1-3-10(14)4-5-12(16)17/h10H,1-5,7-9H2,(H,16,17)
InChIKeyRZIIBAUUVAORLH-UHFFFAOYSA-N
XLogP1.49
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2-methylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217465
1-[2-(cyanomethylsulfanyl)acetyl]azepane-2-carboxylic acid
CID 64559185
3-[1-[3-(cyclopropylamino)propanoyl]piperidin-2-yl]propanoic acid
CID 62216026
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
3-[1-(2-ethoxyacetyl)piperidin-2-yl]propanoic acid
CID 62217281
3-[(2S)-1-(2-cyclohexyloxyacetyl)piperidin-2-yl]propanoic acid
CID 124699624
3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217286
3-[1-[1-cyanopropan-2-yl(methyl)carbamoyl]piperidin-2-yl]propanoic acid
CID 63228578
3-[(2S)-1-[2-(thian-4-yl)acetyl]piperidin-2-yl]propanoic acid
CID 124596541
3-[1-[3-(oxolan-2-yl)propanoyl]piperidin-2-yl]propanoic acid
CID 62217111
3-[(2S)-1-[2-[(2S)-oxolan-2-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124512417
3-[(2R)-1-[4-(4-methoxyphenyl)butanoyl]piperidin-2-yl]propanoic acid
CID 124686357

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid (CID 62216603) is 3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid is N#CCSCC(=O)N1CCCCC1CCC(=O)O.
What is the InChIKey of 3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid?
The InChIKey is RZIIBAUUVAORLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-6-8-18-9-11(15)14-7-2-1-3-10(14)4-5-12(16)17/h10H,1-5,7-9H2,(H,16,17).
What are the key properties of 3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid?
3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(cyanomethylsulfanyl)acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 62216603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).