2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate

C17H24N2O4Si — CID 102403521

IUPAC2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC([Si](C)(C)C)=NN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4Si/c1-5-22-16(20)14-11-15(24(2,3)4)18-19(14)17(21)23-12-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3/t14-/m0/s1
InChIKeyYVXXYIYOHZZCHO-AWEZNQCLSA-N
MW348.48 g/mol
LogP3.19
Rot. Bonds5

About 2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate

2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate (PubChem CID 102403521) has the molecular formula C17H24N2O4Si and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate
PubChem CID102403521
Molecular FormulaC17H24N2O4Si
Molecular Weight348.48 g/mol
Exact Mass348.15
IUPAC Name2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC([Si](C)(C)C)=NN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4Si/c1-5-22-16(20)14-11-15(24(2,3)4)18-19(14)17(21)23-12-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3/t14-/m0/s1
InChIKeyYVXXYIYOHZZCHO-AWEZNQCLSA-N
XLogP3.19
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 1-(phenylmethoxyamino)piperidine-2-carboxylate
CID 171060032
2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate
CID 86737540
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate (CID 102403521) is 2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate is CCOC(=O)[C@@H]1CC([Si](C)(C)C)=NN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate?
The InChIKey is YVXXYIYOHZZCHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O4Si/c1-5-22-16(20)14-11-15(24(2,3)4)18-19(14)17(21)23-12-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate?
2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate has a molecular weight of 348.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate is sourced from PubChem (CID 102403521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).