(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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Related Compounds

2-benzyl-5-methylpiperidine-1-carboxylic acid
CID 175023427
(1-benzyl-5,5-dimethylpyrrolidin-3-yl)-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methanone
CID 166313307
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
2-benzyl-5-fluoropiperidine-1-carboxylic acid
CID 175168412
methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate
CID 68690521
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
(5S)-1-benzyl-2,2,5-trimethylpiperazine
CID 94985399
(5R)-1-benzyl-2,2,5-trimethylpiperazine
CID 94985398
2-(4-benzyl-3,3-dimethylpiperazin-1-yl)propanoic acid
CID 119135339
N-[(1R,5S)-3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 70655630
1-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 167400886
2-benzyl-4-methylpiperidine-1-carboxylic acid
CID 175595990

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).