1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid

C12H20N2O3S — CID 114627151

IUPAC1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CSC1CCNCC1
InChIInChI=1S/C12H20N2O3S/c15-11(8-18-9-3-5-13-6-4-9)14-7-1-2-10(14)12(16)17/h9-10,13H,1-8H2,(H,16,17)
InChIKeyQETUSIQJZWVIOK-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.55
Rot. Bonds4

About 1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid

1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 114627151) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID114627151
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CSC1CCNCC1
InChIInChI=1S/C12H20N2O3S/c15-11(8-18-9-3-5-13-6-4-9)14-7-1-2-10(14)12(16)17/h9-10,13H,1-8H2,(H,16,17)
InChIKeyQETUSIQJZWVIOK-UHFFFAOYSA-N
XLogP0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic 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

(2R)-1-(2-piperazin-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 78922997
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
1-(3-piperidin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 62210229
1-(3-piperidin-4-ylpropanoyl)azepane-2-carboxylic acid
CID 64564068
1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43209800
(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 28777898
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 68940110
1-(piperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61405416
1-(2-piperidin-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 82041542
1-(2-piperidin-4-ylacetyl)pyrrolidine-2-carboxamide
CID 43212210
1-[2-(3-methylbutylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356353
(2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 80520090

Frequently Asked Questions

What is the IUPAC name of 1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid (CID 114627151) is 1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)CSC1CCNCC1.
What is the InChIKey of 1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QETUSIQJZWVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-11(8-18-9-3-5-13-6-4-9)14-7-1-2-10(14)12(16)17/h9-10,13H,1-8H2,(H,16,17).
What are the key properties of 1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperidin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114627151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).