2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid

C20H22N2O3 — CID 176721322

IUPAC2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid
SMILESC[C@H]1[C@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-15-18(14-19(23)24)22(20(25)16-8-4-2-5-9-16)13-12-21(15)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,24)/t15-,18-/m0/s1
InChIKeyYITMIAHSBBULBM-YJBOKZPZSA-N
MW338.41 g/mol
LogP2.88
Rot. Bonds4

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

2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid (PubChem CID 176721322) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid
PubChem CID176721322
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid
SMILESC[C@H]1[C@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-15-18(14-19(23)24)22(20(25)16-8-4-2-5-9-16)13-12-21(15)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,24)/t15-,18-/m0/s1
InChIKeyYITMIAHSBBULBM-YJBOKZPZSA-N
XLogP2.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
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-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-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-phenylethanone
CID 156760416
2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid
CID 156760375
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
4-benzoyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24716215
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid (CID 176721322) is 2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid is C[C@H]1[C@H](CC(=O)O)N(C(=O)c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid?
The InChIKey is YITMIAHSBBULBM-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-15-18(14-19(23)24)22(20(25)16-8-4-2-5-9-16)13-12-21(15)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,24)/t15-,18-/m0/s1.
What are the key properties of 2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid?
2-[(2S,3S)-1-benzoyl-3-methyl-4-phenylpiperazin-2-yl]acetic acid has a molecular weight of 338.41 g/mol, XLogP of 2.88, 4 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-3-methyl-4-phenylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 176721322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).