1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid

C19H22N2O2 — CID 175963063

IUPAC1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid
SMILES[2H]C1([2H])N(Cc2ccccc2)C([2H])([2H])C([2H])(C(=O)O)N(Cc2ccccc2)C1([2H])[2H]
InChIInChI=1S/C19H22N2O2/c22-19(23)18-15-20(13-16-7-3-1-4-8-16)11-12-21(18)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,23)/i11D2,12D2,15D2,18D
InChIKeyOMZRNAXQJKWLAQ-VYOLXSGQSA-N
MW317.44 g/mol
LogP2.46
Rot. Bonds5

About 1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid

1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid (PubChem CID 175963063) has the molecular formula C19H22N2O2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid
PubChem CID175963063
Molecular FormulaC19H22N2O2
Molecular Weight317.44 g/mol
Exact Mass317.21
IUPAC Name1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid
SMILES[2H]C1([2H])N(Cc2ccccc2)C([2H])([2H])C([2H])(C(=O)O)N(Cc2ccccc2)C1([2H])[2H]
InChIInChI=1S/C19H22N2O2/c22-19(23)18-15-20(13-16-7-3-1-4-8-16)11-12-21(18)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,23)/i11D2,12D2,15D2,18D
InChIKeyOMZRNAXQJKWLAQ-VYOLXSGQSA-N
XLogP2.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67778714
methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate
CID 132570943
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
1,4-dibenzylpiperazine-2-carboxamide
CID 11392722
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
(4S)-1-benzyl-3,3-difluoropiperidine-4-carboxylic acid
CID 124674456
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-benzylimidazolidine-1,5-dicarboxylic acid
CID 123700435

Frequently Asked Questions

What is the IUPAC name of 1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid?
The IUPAC name of 1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid (CID 175963063) is 1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid.
What is the SMILES notation for 1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid?
The canonical SMILES for 1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid is [2H]C1([2H])N(Cc2ccccc2)C([2H])([2H])C([2H])(C(=O)O)N(Cc2ccccc2)C1([2H])[2H].
What is the InChIKey of 1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid?
The InChIKey is OMZRNAXQJKWLAQ-VYOLXSGQSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-19(23)18-15-20(13-16-7-3-1-4-8-16)11-12-21(18)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,23)/i11D2,12D2,15D2,18D.
What are the key properties of 1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid?
1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid has a molecular weight of 317.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibenzyl-2,3,3,5,5,6,6-heptadeuteriopiperazine-2-carboxylic acid is sourced from PubChem (CID 175963063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).