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

C12H16N2O2 — CID 46839480

IUPAC3-[[(2S)-piperazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@H]2CNCCN2)c1
InChIInChI=1S/C12H16N2O2/c15-12(16)10-3-1-2-9(6-10)7-11-8-13-4-5-14-11/h1-3,6,11,13-14H,4-5,7-8H2,(H,15,16)/t11-/m0/s1
InChIKeyIAASDWNKKJQNGJ-NSHDSACASA-N
MW220.27 g/mol
LogP0.49
Rot. Bonds3

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

3-[[(2S)-piperazin-2-yl]methyl]benzoic acid (PubChem CID 46839480) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[[(2S)-piperazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-piperazin-2-yl]methyl]benzoic acid
PubChem CID46839480
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[[(2S)-piperazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(C[C@H]2CNCCN2)c1
InChIInChI=1S/C12H16N2O2/c15-12(16)10-3-1-2-9(6-10)7-11-8-13-4-5-14-11/h1-3,6,11,13-14H,4-5,7-8H2,(H,15,16)/t11-/m0/s1
InChIKeyIAASDWNKKJQNGJ-NSHDSACASA-N
XLogP0.49
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 146013000
2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
CID 59891255
(2S)-2-benzyl-1,4-diazocane
CID 101486734
3-[(1S)-1-piperazin-2-ylethyl]benzoic acid
CID 46839487
[4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87722775
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271
3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid
CID 45072728
9-benzyl-3-(piperazin-2-ylmethyl)carbazole
CID 175400244
3-(pyrrolidine-3-carbonyl)benzoic acid
CID 105473765
(2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane
CID 15386758
4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline
CID 139968432
2-(2-phenylethyl)piperazine;dihydrochloride
CID 67602755

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-piperazin-2-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(2S)-piperazin-2-yl]methyl]benzoic acid (CID 46839480) is 3-[[(2S)-piperazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2S)-piperazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(2S)-piperazin-2-yl]methyl]benzoic acid is O=C(O)c1cccc(C[C@H]2CNCCN2)c1.
What is the InChIKey of 3-[[(2S)-piperazin-2-yl]methyl]benzoic acid?
The InChIKey is IAASDWNKKJQNGJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O2/c15-12(16)10-3-1-2-9(6-10)7-11-8-13-4-5-14-11/h1-3,6,11,13-14H,4-5,7-8H2,(H,15,16)/t11-/m0/s1.
What are the key properties of 3-[[(2S)-piperazin-2-yl]methyl]benzoic acid?
3-[[(2S)-piperazin-2-yl]methyl]benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-piperazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46839480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).