methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate

C21H26N2O2 — CID 68690521

IUPACmethyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)N(Cc2ccccc2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C21H26N2O2/c1-17-14-23(21(24)25-2)20(13-18-9-5-3-6-10-18)16-22(17)15-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3/t17-,20-/m1/s1
InChIKeyNWQDFLAXKUEBGX-YLJYHZDGSA-N
MW338.45 g/mol
LogP3.57
Rot. Bonds4

About methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate

methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate (PubChem CID 68690521) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate
PubChem CID68690521
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)N(Cc2ccccc2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C21H26N2O2/c1-17-14-23(21(24)25-2)20(13-18-9-5-3-6-10-18)16-22(17)15-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3/t17-,20-/m1/s1
InChIKeyNWQDFLAXKUEBGX-YLJYHZDGSA-N
XLogP3.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-benzyl-2-ethyl-5-(hydroxymethyl)piperazine-1-carboxylate
CID 21336859
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679
2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
CID 176721270
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-2-hydroxyethanone
CID 23405849
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one
CID 21043697
methyl 2-benzylazepane-1-carboxylate
CID 102314657
azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)
CID 21043705
methyl 2-benzyl-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 11791437
methyl 2-(1-benzyl-4-methylpyrrolidin-2-yl)acetate
CID 90060732
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 22121946
(2S,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 101162371

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate?
The IUPAC name of methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate (CID 68690521) is methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate?
The canonical SMILES for methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate is COC(=O)N1C[C@@H](C)N(Cc2ccccc2)C[C@H]1Cc1ccccc1.
What is the InChIKey of methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate?
The InChIKey is NWQDFLAXKUEBGX-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-17-14-23(21(24)25-2)20(13-18-9-5-3-6-10-18)16-22(17)15-19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate?
methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 68690521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).