4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate

C26H36N4O7 — CID 90906425

IUPAC4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate
SMILESCCOC(=O)c1cnn(C)c1OCC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N4O7/c1-6-34-23(31)21-16-27-28(5)22(21)35-15-12-20-17-29(13-14-30(20)25(33)37-26(2,3)4)24(32)36-18-19-10-8-7-9-11-19/h7-11,16,20H,6,12-15,17-18H2,1-5H3/t20-/m1/s1
InChIKeyZCFCILJPLLFVGM-HXUWFJFHSA-N
MW516.60 g/mol
LogP3.62
Rot. Bonds8

About 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate (PubChem CID 90906425) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate
PubChem CID90906425
Molecular FormulaC26H36N4O7
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate
SMILESCCOC(=O)c1cnn(C)c1OCC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N4O7/c1-6-34-23(31)21-16-27-28(5)22(21)35-15-12-20-17-29(13-14-30(20)25(33)37-26(2,3)4)24(32)36-18-19-10-8-7-9-11-19/h7-11,16,20H,6,12-15,17-18H2,1-5H3/t20-/m1/s1
InChIKeyZCFCILJPLLFVGM-HXUWFJFHSA-N
XLogP3.62
TPSA112.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3-ethoxycarbonyl-2-methylpyrrol-1-yl)ethyl]piperazine-1,4-dicarboxylate
CID 68988156
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(5-ethoxycarbonyl-2-methyl-1,3-thiazol-4-yl)oxy]ethyl]piperazine-1,4-dicarboxylate
CID 91492108
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70972533
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate
CID 91075027
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]piperazine-1,4-dicarboxylate
CID 91129317
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylate
CID 90775875
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
CID 129463343
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate (CID 90906425) is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate is CCOC(=O)c1cnn(C)c1OCC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate?
The InChIKey is ZCFCILJPLLFVGM-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-6-34-23(31)21-16-27-28(5)22(21)35-15-12-20-17-29(13-14-30(20)25(33)37-26(2,3)4)24(32)36-18-19-10-8-7-9-11-19/h7-11,16,20H,6,12-15,17-18H2,1-5H3/t20-/m1/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate has a molecular weight of 516.60 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 90906425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).