ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate

C31H37NO4Si — CID 10940237

IUPACethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]1c1ccccc1
InChIInChI=1S/C31H37NO4Si/c1-5-35-28(33)21-26-27(32-30(34)29(26)23-15-9-6-10-16-23)22-36-37(31(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-27,29H,5,21-22H2,1-4H3,(H,32,34)/t26-,27-,29+/m1/s1
InChIKeyKRKBIEVBPISJNL-QQJNOOCOSA-N
MW515.73 g/mol
LogP4.41
Rot. Bonds9

About ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate

ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate (PubChem CID 10940237) has the molecular formula C31H37NO4Si and a molecular weight of 515.73 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
PubChem CID10940237
Molecular FormulaC31H37NO4Si
Molecular Weight515.73 g/mol
Exact Mass515.25
IUPAC Nameethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]1c1ccccc1
InChIInChI=1S/C31H37NO4Si/c1-5-35-28(33)21-26-27(32-30(34)29(26)23-15-9-6-10-16-23)22-36-37(31(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-27,29H,5,21-22H2,1-4H3,(H,32,34)/t26-,27-,29+/m1/s1
InChIKeyKRKBIEVBPISJNL-QQJNOOCOSA-N
XLogP4.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.73
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
CID 15408492
ethyl 2-[(2R,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate
CID 15408493
tert-butyl 2-[(2S,3S)-2-(hydroxymethyl)-5-oxo-4-phenylpyrrolidin-3-yl]acetate
CID 11012192
(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxypyrrolidin-2-one
CID 10667817
(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylazetidin-2-one
CID 135070018
ethyl 5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylpentanoate
CID 162445089
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-difluorobutanoate
CID 140759715
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 101336180
ethyl (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935
ethyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-fluorocyclopropane-1-carboxylate
CID 174055534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate (CID 10940237) is ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate is CCOC(=O)C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]1c1ccccc1.
What is the InChIKey of ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
The InChIKey is KRKBIEVBPISJNL-QQJNOOCOSA-N. The full InChI is InChI=1S/C31H37NO4Si/c1-5-35-28(33)21-26-27(32-30(34)29(26)23-15-9-6-10-16-23)22-36-37(31(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-20,26-27,29H,5,21-22H2,1-4H3,(H,32,34)/t26-,27-,29+/m1/s1.
What are the key properties of ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate?
ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate has a molecular weight of 515.73 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-4-phenylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 10940237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).