2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid

C15H20N2O3 — CID 176721207

IUPAC2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid
SMILESC[C@H]1[C@@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1C
InChIInChI=1S/C15H20N2O3/c1-11-13(10-14(18)19)17(9-8-16(11)2)15(20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)/t11-,13+/m0/s1
InChIKeyWJWSGOGCEAOBHW-WCQYABFASA-N
MW276.34 g/mol
LogP1.31
Rot. Bonds3

About 2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid

2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid (PubChem CID 176721207) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid
PubChem CID176721207
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid
SMILESC[C@H]1[C@@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1C
InChIInChI=1S/C15H20N2O3/c1-11-13(10-14(18)19)17(9-8-16(11)2)15(20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)/t11-,13+/m0/s1
InChIKeyWJWSGOGCEAOBHW-WCQYABFASA-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,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid
CID 176721280
2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid
CID 176721322
2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid
CID 176721261
2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 176721299
2-[(2R,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 176721205
2-(1-benzoyl-4-methyl-3-oxopiperazin-2-yl)acetic acid
CID 110284310
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
CID 176721270
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid
CID 176721201

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid (CID 176721207) is 2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid is C[C@H]1[C@@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1C.
What is the InChIKey of 2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid?
The InChIKey is WJWSGOGCEAOBHW-WCQYABFASA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-13(10-14(18)19)17(9-8-16(11)2)15(20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19)/t11-,13+/m0/s1.
What are the key properties of 2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid?
2-[(2R,3S)-1-benzoyl-3,4-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-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 176721207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).