diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate

C21H31N3O6 — CID 67475269

IUPACdiethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)OCC)n1
InChIInChI=1S/C21H31N3O6/c1-6-28-18(25)16-12-15(13-17(22-16)19(26)29-7-2)14-23-8-10-24(11-9-23)20(27)30-21(3,4)5/h12-13H,6-11,14H2,1-5H3
InChIKeyVZGBMRRJFUZFJZ-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.49
Rot. Bonds6

About diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate

diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate (PubChem CID 67475269) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
PubChem CID67475269
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Namediethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)OCC)n1
InChIInChI=1S/C21H31N3O6/c1-6-28-18(25)16-12-15(13-17(22-16)19(26)29-7-2)14-23-8-10-24(11-9-23)20(27)30-21(3,4)5/h12-13H,6-11,14H2,1-5H3
InChIKeyVZGBMRRJFUZFJZ-UHFFFAOYSA-N
XLogP2.49
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate
CID 134413991
ethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1,3-thiazole-4-carboxylate
CID 154369201
diethyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyridine-2,6-dicarboxylate;diethyl 4-oxo-1H-pyridine-2,6-dicarboxylate
CID 159378114
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate (CID 67475269) is diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate is CCOC(=O)c1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)OCC)n1.
What is the InChIKey of diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate?
The InChIKey is VZGBMRRJFUZFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-6-28-18(25)16-12-15(13-17(22-16)19(26)29-7-2)14-23-8-10-24(11-9-23)20(27)30-21(3,4)5/h12-13H,6-11,14H2,1-5H3.
What are the key properties of diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate?
diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate has a molecular weight of 421.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 67475269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).