(2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

C14H20FN3O2 — CID 20599014

IUPAC(2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CN(CCN)CCN1C(=O)O
InChIInChI=1S/C14H20FN3O2/c1-10-8-11(15)2-3-12(10)13-9-17(5-4-16)6-7-18(13)14(19)20/h2-3,8,13H,4-7,9,16H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyXVHRGWCVLQGOKT-CYBMUJFWSA-N
MW281.33 g/mol
LogP1.43
Rot. Bonds3

About (2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

(2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (PubChem CID 20599014) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
PubChem CID20599014
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name(2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CN(CCN)CCN1C(=O)O
InChIInChI=1S/C14H20FN3O2/c1-10-8-11(15)2-3-12(10)13-9-17(5-4-16)6-7-18(13)14(19)20/h2-3,8,13H,4-7,9,16H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyXVHRGWCVLQGOKT-CYBMUJFWSA-N
XLogP1.43
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (CID 20599014) is (2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1CN(CCN)CCN1C(=O)O.
What is the InChIKey of (2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The InChIKey is XVHRGWCVLQGOKT-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-10-8-11(15)2-3-12(10)13-9-17(5-4-16)6-7-18(13)14(19)20/h2-3,8,13H,4-7,9,16H2,1H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
(2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-aminoethyl)-2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 20599014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).