2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid

C14H20N2O2 — CID 98770791

IUPAC2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid
SMILESCc1ccccc1N1CCN(CC(=O)O)[C@@H](C)C1
InChIInChI=1S/C14H20N2O2/c1-11-5-3-4-6-13(11)16-8-7-15(10-14(17)18)12(2)9-16/h3-6,12H,7-10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyWUNSLRUWAWYRTA-LBPRGKRZSA-N
MW248.33 g/mol
LogP1.59
Rot. Bonds3

About 2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid

2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid (PubChem CID 98770791) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid
PubChem CID98770791
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid
SMILESCc1ccccc1N1CCN(CC(=O)O)[C@@H](C)C1
InChIInChI=1S/C14H20N2O2/c1-11-5-3-4-6-13(11)16-8-7-15(10-14(17)18)12(2)9-16/h3-6,12H,7-10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyWUNSLRUWAWYRTA-LBPRGKRZSA-N
XLogP1.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethyl]thiolane 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 154887770
3-[1-(2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002587
1-[2-(4-ethyl-3-methylpiperazin-1-yl)phenyl]propan-1-one
CID 112677439
6-methyl-2-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 70785679
2-[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid;carbanide;ethane;rhodium
CID 161086526
2-(methoxymethyl)-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]pyrimidine
CID 56704337
[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 96581267
2-[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid;2-[(2S)-4-benzhydryl-2-methylpiperazin-1-yl]acetic acid;carbanide;ethane;methane;bis(rhodium)
CID 161273691
3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 98739809
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 70751102
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
5-[[(2S)-4-(2-cyanophenyl)-2-methylpiperazin-1-yl]methyl]-2,4-dimethylbenzoic acid
CID 134499812

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid (CID 98770791) is 2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid is Cc1ccccc1N1CCN(CC(=O)O)[C@@H](C)C1.
What is the InChIKey of 2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid?
The InChIKey is WUNSLRUWAWYRTA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-5-3-4-6-13(11)16-8-7-15(10-14(17)18)12(2)9-16/h3-6,12H,7-10H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid?
2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid has a molecular weight of 248.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 98770791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).