dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate

C22H23N3O4 — CID 169084564

IUPACdibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
SMILESN#CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O4/c23-12-11-20-15-24(21(26)28-16-18-7-3-1-4-8-18)13-14-25(20)22(27)29-17-19-9-5-2-6-10-19/h1-10,20H,11,13-17H2/t20-/m0/s1
InChIKeyYREUNYXELNJZOF-FQEVSTJZSA-N
MW393.44 g/mol
LogP3.56
Rot. Bonds5

About dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate

dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate (PubChem CID 169084564) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
PubChem CID169084564
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namedibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
SMILESN#CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O4/c23-12-11-20-15-24(21(26)28-16-18-7-3-1-4-8-18)13-14-25(20)22(27)29-17-19-9-5-2-6-10-19/h1-10,20H,11,13-17H2/t20-/m0/s1
InChIKeyYREUNYXELNJZOF-FQEVSTJZSA-N
XLogP3.56
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 141471829
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate
CID 118047052
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134326601
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3S)-4-(formamidocarbamoyl)-3-(phenylmethoxymethyl)piperazine-1-carboxylate
CID 140869930
dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate
CID 22342657
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate?
The IUPAC name of dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate (CID 169084564) is dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate is N#CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate?
The InChIKey is YREUNYXELNJZOF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-12-11-20-15-24(21(26)28-16-18-7-3-1-4-8-18)13-14-25(20)22(27)29-17-19-9-5-2-6-10-19/h1-10,20H,11,13-17H2/t20-/m0/s1.
What are the key properties of dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate?
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 169084564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).