2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid

C15H20N2O3 — CID 176721201

IUPAC2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)C[C@H](CC(=O)O)N1C
InChIInChI=1S/C15H20N2O3/c1-11-9-17(10-13(16(11)2)8-14(18)19)15(20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyPHWIEEGDKWULNJ-YPMHNXCESA-N
MW276.34 g/mol
LogP1.31
Rot. Bonds3

About 2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid

2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid (PubChem CID 176721201) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid
PubChem CID176721201
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)C[C@H](CC(=O)O)N1C
InChIInChI=1S/C15H20N2O3/c1-11-9-17(10-13(16(11)2)8-14(18)19)15(20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyPHWIEEGDKWULNJ-YPMHNXCESA-N
XLogP1.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R,6R)-4-acetyl-1-benzoyl-6-methylpiperazin-2-yl]acetic acid
CID 176721345
2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid
CID 176721285
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
(3-fluorophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662297
2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
CID 176721270
[4-(dimethylamino)phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662268
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
[4-(propylamino)phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114540449
N'-hydroxy-4-(3,4,5-trimethylpiperazine-1-carbonyl)benzenecarboximidamide
CID 114539189

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid (CID 176721201) is 2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid is C[C@@H]1CN(C(=O)c2ccccc2)C[C@H](CC(=O)O)N1C.
What is the InChIKey of 2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid?
The InChIKey is PHWIEEGDKWULNJ-YPMHNXCESA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-9-17(10-13(16(11)2)8-14(18)19)15(20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)/t11-,13+/m1/s1.
What are the key properties of 2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid?
2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid has a molecular weight of 276.34 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 176721201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).