1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate

C28H39NO5Si — CID 11363998

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-8-32-25(30)24-19-21(20-29(24)26(31)33-27(2,3)4)34-35(28(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,21,24H,8,19-20H2,1-7H3/t21-,24-/m0/s1
InChIKeyQLABNPIRDHMJSP-URXFXBBRSA-N
MW497.71 g/mol
LogP4.50
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 11363998) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
PubChem CID11363998
Molecular FormulaC28H39NO5Si
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-8-32-25(30)24-19-21(20-29(24)26(31)33-27(2,3)4)34-35(28(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,21,24H,8,19-20H2,1-7H3/t21-,24-/m0/s1
InChIKeyQLABNPIRDHMJSP-URXFXBBRSA-N
XLogP4.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate (CID 11363998) is 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is QLABNPIRDHMJSP-URXFXBBRSA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-8-32-25(30)24-19-21(20-29(24)26(31)33-27(2,3)4)34-35(28(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,21,24H,8,19-20H2,1-7H3/t21-,24-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 497.71 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11363998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).