2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate

C23H37NO5Si — CID 69228297

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO5Si/c1-22(2,3)28-21(26)24-15-18(29-30(7,8)23(4,5)6)14-19(24)20(25)27-16-17-12-10-9-11-13-17/h9-13,18-19H,14-16H2,1-8H3/t18-,19+/m1/s1
InChIKeyBFXFQVBYYQVALC-MOPGFXCFSA-N
MW435.64 g/mol
LogP5.13
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 69228297) has the molecular formula C23H37NO5Si and a molecular weight of 435.64 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
PubChem CID69228297
Molecular FormulaC23H37NO5Si
Molecular Weight435.64 g/mol
Exact Mass435.24
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO5Si/c1-22(2,3)28-21(26)24-15-18(29-30(7,8)23(4,5)6)14-19(24)20(25)27-16-17-12-10-9-11-13-17/h9-13,18-19H,14-16H2,1-8H3/t18-,19+/m1/s1
InChIKeyBFXFQVBYYQVALC-MOPGFXCFSA-N
XLogP5.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 55.13
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 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate (CID 69228297) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is BFXFQVBYYQVALC-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H37NO5Si/c1-22(2,3)28-21(26)24-15-18(29-30(7,8)23(4,5)6)14-19(24)20(25)27-16-17-12-10-9-11-13-17/h9-13,18-19H,14-16H2,1-8H3/t18-,19+/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 435.64 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 69228297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).