2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid

C21H24N2O3 — CID 176721261

IUPAC2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid
SMILESC[C@H]1[C@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C21H24N2O3/c1-16-19(14-20(24)25)23(21(26)18-10-6-3-7-11-18)13-12-22(16)15-17-8-4-2-5-9-17/h2-11,16,19H,12-15H2,1H3,(H,24,25)/t16-,19-/m0/s1
InChIKeyCSNYIVIHTACGIC-LPHOPBHVSA-N
MW352.43 g/mol
LogP2.88
Rot. Bonds5

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

2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid (PubChem CID 176721261) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid
PubChem CID176721261
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid
SMILESC[C@H]1[C@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C21H24N2O3/c1-16-19(14-20(24)25)23(21(26)18-10-6-3-7-11-18)13-12-22(16)15-17-8-4-2-5-9-17/h2-11,16,19H,12-15H2,1H3,(H,24,25)/t16-,19-/m0/s1
InChIKeyCSNYIVIHTACGIC-LPHOPBHVSA-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

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Related Compounds

2-[(2R,3R)-1,4-dibenzoyl-3-methylpiperazin-2-yl]acetic acid
CID 176721280
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-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
CID 176721270
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
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
2-(1-benzoyl-4-methyl-3-oxopiperazin-2-yl)acetic acid
CID 110284310

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid (CID 176721261) is 2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid is C[C@H]1[C@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1Cc1ccccc1.
What is the InChIKey of 2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid?
The InChIKey is CSNYIVIHTACGIC-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-19(14-20(24)25)23(21(26)18-10-6-3-7-11-18)13-12-22(16)15-17-8-4-2-5-9-17/h2-11,16,19H,12-15H2,1H3,(H,24,25)/t16-,19-/m0/s1.
What are the key properties of 2-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid?
2-[(2S,3S)-1-benzoyl-4-benzyl-3-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-[(2S,3S)-1-benzoyl-4-benzyl-3-methylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 176721261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).