dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate

C22H27N3O5 — CID 141471829

IUPACdibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
SMILESNC(O)CC1CN(C(=O)OCc2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O5/c23-20(26)13-19-14-24(21(27)29-15-17-7-3-1-4-8-17)11-12-25(19)22(28)30-16-18-9-5-2-6-10-18/h1-10,19-20,26H,11-16,23H2
InChIKeyQCRMVKFMLJELRO-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.31
Rot. Bonds6

About dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate

dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate (PubChem CID 141471829) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
PubChem CID141471829
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namedibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
SMILESNC(O)CC1CN(C(=O)OCc2ccccc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O5/c23-20(26)13-19-14-24(21(27)29-15-17-7-3-1-4-8-17)11-12-25(19)22(28)30-16-18-9-5-2-6-10-18/h1-10,19-20,26H,11-16,23H2
InChIKeyQCRMVKFMLJELRO-UHFFFAOYSA-N
XLogP2.31
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
2-(2-amino-2-hydroxyethyl)-4-benzhydryloxycarbonylpiperazine-1-carboxylic acid
CID 175047315
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
CID 96554985
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
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate?
The IUPAC name of dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate (CID 141471829) is dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate is NC(O)CC1CN(C(=O)OCc2ccccc2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate?
The InChIKey is QCRMVKFMLJELRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c23-20(26)13-19-14-24(21(27)29-15-17-7-3-1-4-8-17)11-12-25(19)22(28)30-16-18-9-5-2-6-10-18/h1-10,19-20,26H,11-16,23H2.
What are the key properties of dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate?
dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate has a molecular weight of 413.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 141471829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).