(3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid

C14H20N2O5S — CID 68985680

IUPAC(3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCC[C@@H]2CN(C(=O)O)CCN2)cc1
InChIInChI=1S/C14H20N2O5S/c1-22(19,20)13-4-2-12(3-5-13)21-9-6-11-10-16(14(17)18)8-7-15-11/h2-5,11,15H,6-10H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyIOLYGEASPNDGOO-LLVKDONJSA-N
MW328.39 g/mol
LogP0.81
Rot. Bonds5

About (3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid

(3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid (PubChem CID 68985680) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is (3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid
PubChem CID68985680
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name(3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCC[C@@H]2CN(C(=O)O)CCN2)cc1
InChIInChI=1S/C14H20N2O5S/c1-22(19,20)13-4-2-12(3-5-13)21-9-6-11-10-16(14(17)18)8-7-15-11/h2-5,11,15H,6-10H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyIOLYGEASPNDGOO-LLVKDONJSA-N
XLogP0.81
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-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

(3R)-3-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]piperazine-1-carboxylic acid
CID 68988926
3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid
CID 69174887
1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119580785
(3R)-3-[2-(2,3-dimethoxyphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68985329
[2-(methylamino)-2-oxoethyl] 3-[2-(4-chlorophenoxy)ethyl]piperazine-1-carboxylate
CID 141121561
3-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperazine-1-carboxylic acid
CID 69263088
(3R)-3-[(4-sulfamoylphenyl)methyl]piperazine-1-carboxylic acid
CID 68664807
(3R)-3-[2-(4-ethoxycarbonyl-2-methoxyphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68990033
3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid
CID 69174781
(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 125135098
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine
CID 114796528

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid (CID 68985680) is (3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid is CS(=O)(=O)c1ccc(OCC[C@@H]2CN(C(=O)O)CCN2)cc1.
What is the InChIKey of (3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid?
The InChIKey is IOLYGEASPNDGOO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-22(19,20)13-4-2-12(3-5-13)21-9-6-11-10-16(14(17)18)8-7-15-11/h2-5,11,15H,6-10H2,1H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid?
(3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68985680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).