1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate

C28H39NO5Si — CID 68638791

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-20-23(19-29(24(20)25(30)32-8)26(31)33-27(2,3)4)34-35(28(5,6)7,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,20,23-24H,19H2,1-8H3/t20-,23-,24+/m1/s1
InChIKeyHDFFANMQDAMLBG-HUVFLSCGSA-N
MW497.71 g/mol
LogP4.36
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 68638791) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate
PubChem CID68638791
Molecular FormulaC28H39NO5Si
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-20-23(19-29(24(20)25(30)32-8)26(31)33-27(2,3)4)34-35(28(5,6)7,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,20,23-24H,19H2,1-8H3/t20-,23-,24+/m1/s1
InChIKeyHDFFANMQDAMLBG-HUVFLSCGSA-N
XLogP4.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.36
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-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate (CID 68638791) is 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@H](C)[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-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is HDFFANMQDAMLBG-HUVFLSCGSA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-20-23(19-29(24(20)25(30)32-8)26(31)33-27(2,3)4)34-35(28(5,6)7,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,20,23-24H,19H2,1-8H3/t20-,23-,24+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 497.71 g/mol, XLogP of 4.36, 5 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-methyl (2S,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 68638791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).