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

C12H16N2O2 — CID 45073187

IUPAC3-[(2S)-2-methylpiperazin-1-yl]benzoic acid
SMILESC[C@H]1CNCCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O2/c1-9-8-13-5-6-14(9)11-4-2-3-10(7-11)12(15)16/h2-4,7,9,13H,5-6,8H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyVBMUAWOCMVUPQE-VIFPVBQESA-N
MW220.27 g/mol
LogP1.18
Rot. Bonds2

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

3-[(2S)-2-methylpiperazin-1-yl]benzoic acid (PubChem CID 45073187) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[(2S)-2-methylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-methylpiperazin-1-yl]benzoic acid
PubChem CID45073187
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[(2S)-2-methylpiperazin-1-yl]benzoic acid
SMILESC[C@H]1CNCCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O2/c1-9-8-13-5-6-14(9)11-4-2-3-10(7-11)12(15)16/h2-4,7,9,13H,5-6,8H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyVBMUAWOCMVUPQE-VIFPVBQESA-N
XLogP1.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-2-(2-methylpropyl)piperazin-1-yl]benzoic acid
CID 45072796
3-(2-butylpiperazin-1-yl)benzoic acid
CID 75088491
2-chloro-4-(2-methylpiperazin-1-yl)benzoic acid
CID 76853894
2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 99909361
6-(2-methylpiperazin-1-yl)quinoline-2-carboxylic acid
CID 155401536
(2R)-2-methyl-1-[3-(2-methylpropyl)phenyl]piperazine
CID 166036202
3-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylaniline
CID 166036186
methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate
CID 45073000
1-(3-butan-2-yloxyphenyl)-2-methylpiperazine
CID 64930917
1-(3-chloro-4-methylphenyl)-2-methylpiperazine
CID 64939185
(2S)-1-(4-fluoro-3-methylphenyl)-2-methylpiperazine
CID 121448830
2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine
CID 62674069

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methylpiperazin-1-yl]benzoic acid?
The IUPAC name of 3-[(2S)-2-methylpiperazin-1-yl]benzoic acid (CID 45073187) is 3-[(2S)-2-methylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2S)-2-methylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[(2S)-2-methylpiperazin-1-yl]benzoic acid is C[C@H]1CNCCN1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2S)-2-methylpiperazin-1-yl]benzoic acid?
The InChIKey is VBMUAWOCMVUPQE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-8-13-5-6-14(9)11-4-2-3-10(7-11)12(15)16/h2-4,7,9,13H,5-6,8H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 3-[(2S)-2-methylpiperazin-1-yl]benzoic acid?
3-[(2S)-2-methylpiperazin-1-yl]benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 45073187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).