(2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid

C21H26N2O2 — CID 90977597

IUPAC(2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)[C@@H](Cc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C21H26N2O2/c1-21(2)16-23(20(24)25)19(13-17-9-5-3-6-10-17)15-22(21)14-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyZSXLCOWLISLMBZ-IBGZPJMESA-N
MW338.45 g/mol
LogP3.87
Rot. Bonds4

About (2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid

(2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 90977597) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid
PubChem CID90977597
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)[C@@H](Cc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C21H26N2O2/c1-21(2)16-23(20(24)25)19(13-17-9-5-3-6-10-17)15-22(21)14-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyZSXLCOWLISLMBZ-IBGZPJMESA-N
XLogP3.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid (CID 90977597) is (2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid is CC1(C)CN(C(=O)O)[C@@H](Cc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of (2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is ZSXLCOWLISLMBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2)16-23(20(24)25)19(13-17-9-5-3-6-10-17)15-22(21)14-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid?
(2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dibenzyl-5,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 90977597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).