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

C13H18N2O2 — CID 46839487

IUPAC3-[(1S)-1-piperazin-2-ylethyl]benzoic acid
SMILESC[C@@H](c1cccc(C(=O)O)c1)C1CNCCN1
InChIInChI=1S/C13H18N2O2/c1-9(12-8-14-5-6-15-12)10-3-2-4-11(7-10)13(16)17/h2-4,7,9,12,14-15H,5-6,8H2,1H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyMMKDVLLLZWADJO-QHGLUPRGSA-N
MW234.30 g/mol
LogP1.05
Rot. Bonds3

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

3-[(1S)-1-piperazin-2-ylethyl]benzoic acid (PubChem CID 46839487) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[(1S)-1-piperazin-2-ylethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-piperazin-2-ylethyl]benzoic acid
PubChem CID46839487
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[(1S)-1-piperazin-2-ylethyl]benzoic acid
SMILESC[C@@H](c1cccc(C(=O)O)c1)C1CNCCN1
InChIInChI=1S/C13H18N2O2/c1-9(12-8-14-5-6-15-12)10-3-2-4-11(7-10)13(16)17/h2-4,7,9,12,14-15H,5-6,8H2,1H3,(H,16,17)/t9-,12?/m0/s1
InChIKeyMMKDVLLLZWADJO-QHGLUPRGSA-N
XLogP1.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-piperazin-2-yl]methyl]benzoic acid
CID 46839480
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
2-[(2R)-3-methyl-2-piperazin-2-ylbutyl]benzoic acid
CID 46839450
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379
1-[3-(1-piperidin-4-ylethyl)phenyl]ethanone
CID 115038500
3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid
CID 115040778
3-(pyrrolidine-3-carbonyl)benzoic acid
CID 105473765
N,N-dimethyl-1-phenyl-1-piperazin-2-ylmethanamine
CID 90936858
benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride
CID 174338328
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
2-[1-(2-fluorophenyl)ethyl]piperazine
CID 173119737

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-piperazin-2-ylethyl]benzoic acid?
The IUPAC name of 3-[(1S)-1-piperazin-2-ylethyl]benzoic acid (CID 46839487) is 3-[(1S)-1-piperazin-2-ylethyl]benzoic acid.
What is the SMILES notation for 3-[(1S)-1-piperazin-2-ylethyl]benzoic acid?
The canonical SMILES for 3-[(1S)-1-piperazin-2-ylethyl]benzoic acid is C[C@@H](c1cccc(C(=O)O)c1)C1CNCCN1.
What is the InChIKey of 3-[(1S)-1-piperazin-2-ylethyl]benzoic acid?
The InChIKey is MMKDVLLLZWADJO-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(12-8-14-5-6-15-12)10-3-2-4-11(7-10)13(16)17/h2-4,7,9,12,14-15H,5-6,8H2,1H3,(H,16,17)/t9-,12?/m0/s1.
What are the key properties of 3-[(1S)-1-piperazin-2-ylethyl]benzoic acid?
3-[(1S)-1-piperazin-2-ylethyl]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-piperazin-2-ylethyl]benzoic acid is sourced from PubChem (CID 46839487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).