1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate

C19H35NO6Si — CID 58289667

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6Si/c1-18(2,3)25-17(23)20-13(10-11-21)15(12-14(20)16(22)24-7)26-27(8,9)19(4,5)6/h11,13-15H,10,12H2,1-9H3/t13-,14+,15-/m1/s1
InChIKeyXVURTOIXJQUNLD-QLFBSQMISA-N
MW401.58 g/mol
LogP3.52
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 58289667) has the molecular formula C19H35NO6Si and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID58289667
Molecular FormulaC19H35NO6Si
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6Si/c1-18(2,3)25-17(23)20-13(10-11-21)15(12-14(20)16(22)24-7)26-27(8,9)19(4,5)6/h11,13-15H,10,12H2,1-9H3/t13-,14+,15-/m1/s1
InChIKeyXVURTOIXJQUNLD-QLFBSQMISA-N
XLogP3.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate (CID 58289667) is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is XVURTOIXJQUNLD-QLFBSQMISA-N. The full InChI is InChI=1S/C19H35NO6Si/c1-18(2,3)25-17(23)20-13(10-11-21)15(12-14(20)16(22)24-7)26-27(8,9)19(4,5)6/h11,13-15H,10,12H2,1-9H3/t13-,14+,15-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 401.58 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58289667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).