1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate

C21H33NO5Si — CID 134864947

IUPAC1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
SMILESCC[Si](CC)(CC)O[C@]1(C)CCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H33NO5Si/c1-6-28(7-2,8-3)27-21(4)14-15-22(18(21)19(23)25-5)20(24)26-16-17-12-10-9-11-13-17/h9-13,18H,6-8,14-16H2,1-5H3/t18-,21-/m1/s1
InChIKeyJWEGAAIFHQAEFY-WIYYLYMNSA-N
MW407.58 g/mol
LogP4.35
Rot. Bonds8

About 1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 134864947) has the molecular formula C21H33NO5Si and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
PubChem CID134864947
Molecular FormulaC21H33NO5Si
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Name1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
SMILESCC[Si](CC)(CC)O[C@]1(C)CCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H33NO5Si/c1-6-28(7-2,8-3)27-21(4)14-15-22(18(21)19(23)25-5)20(24)26-16-17-12-10-9-11-13-17/h9-13,18H,6-8,14-16H2,1-5H3/t18-,21-/m1/s1
InChIKeyJWEGAAIFHQAEFY-WIYYLYMNSA-N
XLogP4.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793325
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
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benzyl (3R,4S)-3-fluoro-4-methoxy-4-methylpiperidine-1-carboxylate
CID 90183765
1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 90082219
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate (CID 134864947) is 1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate is CC[Si](CC)(CC)O[C@]1(C)CCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is JWEGAAIFHQAEFY-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H33NO5Si/c1-6-28(7-2,8-3)27-21(4)14-15-22(18(21)19(23)25-5)20(24)26-16-17-12-10-9-11-13-17/h9-13,18H,6-8,14-16H2,1-5H3/t18-,21-/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 407.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134864947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).