trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate

C20H27NO4SeSi — CID 10766047

IUPACtrans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]([C@@H]([Se]c2ccccc2)[Si](C)(C)C)[C@H]1C#N
InChIInChI=1S/C20H27NO4SeSi/c1-6-24-18(22)20(19(23)25-7-2)15(13-21)16(20)17(27(3,4)5)26-14-11-9-8-10-12-14/h8-12,15-17H,6-7H2,1-5H3/t15-,16-,17+/m1/s1
InChIKeyYRPZPCVKHCKXCY-ZACQAIPSSA-N
MW452.49 g/mol
LogP2.56
Rot. Bonds8

About trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate

trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate (PubChem CID 10766047) has the molecular formula C20H27NO4SeSi and a molecular weight of 452.49 g/mol. Its IUPAC name is trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate
PubChem CID10766047
Molecular FormulaC20H27NO4SeSi
Molecular Weight452.49 g/mol
Exact Mass453.09
IUPAC Nametrans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H]([C@@H]([Se]c2ccccc2)[Si](C)(C)C)[C@H]1C#N
InChIInChI=1S/C20H27NO4SeSi/c1-6-24-18(22)20(19(23)25-7-2)15(13-21)16(20)17(27(3,4)5)26-14-11-9-8-10-12-14/h8-12,15-17H,6-7H2,1-5H3/t15-,16-,17+/m1/s1
InChIKeyYRPZPCVKHCKXCY-ZACQAIPSSA-N
XLogP2.56
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate
CID 139266032
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
methyl 4-cyano-2-methoxy-4-phenylselanylbutanoate
CID 15262419
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
CID 1380820
ethyl 2-(4-methylphenyl)-2-phenylselanylacetate
CID 15180539
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
cis-ethyl (1R,2R)-1-[dimethyl(phenyl)silyl]-2-methylcyclopropane-1-carboxylate
CID 101464653
ethyl 3-methyl-4,5-diphenyl-5H-1,2-oxazole-4-carboxylate
CID 10852384
ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate
CID 102375882
cis-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(3-phenylpropanoyl)-3-[(S)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate
CID 10509451

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate (CID 10766047) is trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H]([C@@H]([Se]c2ccccc2)[Si](C)(C)C)[C@H]1C#N.
What is the InChIKey of trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is YRPZPCVKHCKXCY-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H27NO4SeSi/c1-6-24-18(22)20(19(23)25-7-2)15(13-21)16(20)17(27(3,4)5)26-14-11-9-8-10-12-14/h8-12,15-17H,6-7H2,1-5H3/t15-,16-,17+/m1/s1.
What are the key properties of trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate?
trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 452.49 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 10766047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).