2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid

C21H24N2O3 — CID 176721270

IUPAC2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
SMILESC[C@H]1CN(C(=O)c2ccccc2)[C@H](CC(=O)O)CN1Cc1ccccc1
InChIInChI=1S/C21H24N2O3/c1-16-13-23(21(26)18-10-6-3-7-11-18)19(12-20(24)25)15-22(16)14-17-8-4-2-5-9-17/h2-11,16,19H,12-15H2,1H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyXIRUMZCWWPHOCD-QFBILLFUSA-N
MW352.43 g/mol
LogP2.88
Rot. Bonds5

About 2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid

2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid (PubChem CID 176721270) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
PubChem CID176721270
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
SMILESC[C@H]1CN(C(=O)c2ccccc2)[C@H](CC(=O)O)CN1Cc1ccccc1
InChIInChI=1S/C21H24N2O3/c1-16-13-23(21(26)18-10-6-3-7-11-18)19(12-20(24)25)15-22(16)14-17-8-4-2-5-9-17/h2-11,16,19H,12-15H2,1H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyXIRUMZCWWPHOCD-QFBILLFUSA-N
XLogP2.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic 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

2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid
CID 176721261
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate
CID 68690521
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-2-hydroxyethanone
CID 23405849
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one
CID 21043697
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid
CID 176721201
azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)
CID 21043705
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid (CID 176721270) is 2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid is C[C@H]1CN(C(=O)c2ccccc2)[C@H](CC(=O)O)CN1Cc1ccccc1.
What is the InChIKey of 2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid?
The InChIKey is XIRUMZCWWPHOCD-QFBILLFUSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-13-23(21(26)18-10-6-3-7-11-18)19(12-20(24)25)15-22(16)14-17-8-4-2-5-9-17/h2-11,16,19H,12-15H2,1H3,(H,24,25)/t16-,19+/m0/s1.
What are the key properties of 2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid?
2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid has a molecular weight of 352.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 176721270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).