2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid

C21H22N2O4 — CID 176721280

IUPAC2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid
SMILESC[C@@H]1[C@@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-15-18(14-19(24)25)23(21(27)17-10-6-3-7-11-17)13-12-22(15)20(26)16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,24,25)/t15-,18-/m1/s1
InChIKeyFSEYYNLBYFVSIV-CRAIPNDOSA-N
MW366.42 g/mol
LogP2.52
Rot. Bonds4

About 2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid

2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid (PubChem CID 176721280) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid
PubChem CID176721280
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid
SMILESC[C@@H]1[C@@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-15-18(14-19(24)25)23(21(27)17-10-6-3-7-11-17)13-12-22(15)20(26)16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,24,25)/t15-,18-/m1/s1
InChIKeyFSEYYNLBYFVSIV-CRAIPNDOSA-N
XLogP2.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R,3S)-1-benzoyl-3,4-dimethylpiperazin-2-yl]acetic acid
CID 176721207
2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid
CID 176721322
2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 176721299
2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid
CID 176721261
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
(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
(2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde
CID 88515757
2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
CID 176721270

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid (CID 176721280) is 2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid is C[C@@H]1[C@@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1.
What is the InChIKey of 2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid?
The InChIKey is FSEYYNLBYFVSIV-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15-18(14-19(24)25)23(21(27)17-10-6-3-7-11-17)13-12-22(15)20(26)16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,24,25)/t15-,18-/m1/s1.
What are the key properties of 2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid?
2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid has a molecular weight of 366.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 176721280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).