1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate

C18H34FNO5Si — CID 131748987

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(F)(CO[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H34FNO5Si/c1-16(2,3)25-15(22)20-11-18(19,10-13(20)14(21)23-7)12-24-26(8,9)17(4,5)6/h13H,10-12H2,1-9H3/t13-,18?/m0/s1
InChIKeyTZFHNWCSTWTJEE-FVRDMJKUSA-N
MW391.56 g/mol
LogP3.90
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate (PubChem CID 131748987) has the molecular formula C18H34FNO5Si and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate
PubChem CID131748987
Molecular FormulaC18H34FNO5Si
Molecular Weight391.56 g/mol
Exact Mass391.22
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(F)(CO[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H34FNO5Si/c1-16(2,3)25-15(22)20-11-18(19,10-13(20)14(21)23-7)12-24-26(8,9)17(4,5)6/h13H,10-12H2,1-9H3/t13-,18?/m0/s1
InChIKeyTZFHNWCSTWTJEE-FVRDMJKUSA-N
XLogP3.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.90
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)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate (CID 131748987) is 1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(F)(CO[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is TZFHNWCSTWTJEE-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H34FNO5Si/c1-16(2,3)25-15(22)20-11-18(19,10-13(20)14(21)23-7)12-24-26(8,9)17(4,5)6/h13H,10-12H2,1-9H3/t13-,18?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 391.56 g/mol, XLogP of 3.90, 4 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)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 131748987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).