3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid

C15H22N2O2 — CID 45072796

IUPAC3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid
SMILESCC(C)C[C@H]1CNCCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O2/c1-11(2)8-14-10-16-6-7-17(14)13-5-3-4-12(9-13)15(18)19/h3-5,9,11,14,16H,6-8,10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyYQWMRJIGSWPYOO-AWEZNQCLSA-N
MW262.35 g/mol
LogP2.21
Rot. Bonds4

About 3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid

3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid (PubChem CID 45072796) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid
PubChem CID45072796
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid
SMILESCC(C)C[C@H]1CNCCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O2/c1-11(2)8-14-10-16-6-7-17(14)13-5-3-4-12(9-13)15(18)19/h3-5,9,11,14,16H,6-8,10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyYQWMRJIGSWPYOO-AWEZNQCLSA-N
XLogP2.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic 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-(2-butylpiperazin-1-yl)benzoic acid
CID 75088491
3-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 45073187
(3-methylphenyl)-[2-(2-methylpropyl)piperazin-1-yl]methanone
CID 82246035
2-[[(2R)-2-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 45072806
methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate
CID 45073000
[(2R)-1-phenylpiperazin-2-yl]methanol
CID 139491913
2,2,2-trichloro-1-[2-(2-methylpropyl)piperazin-1-yl]ethanone
CID 82250186
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 102822897
(2R)-2-methyl-1-[3-(2-methylpropyl)phenyl]piperazine
CID 166036202
1-phenyl-2-propylpiperazine
CID 70549920
[3-(2-ethylpiperazin-1-yl)phenyl]methanamine
CID 174498888
1-(benzenesulfonyl)-2-(2-methylpropyl)piperazine
CID 82249423

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid (CID 45072796) is 3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid is CC(C)C[C@H]1CNCCN1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid?
The InChIKey is YQWMRJIGSWPYOO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(2)8-14-10-16-6-7-17(14)13-5-3-4-12(9-13)15(18)19/h3-5,9,11,14,16H,6-8,10H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid?
3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 45072796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).