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

C24H37NO6Si — CID 102312152

IUPAC1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H37NO6Si/c1-17(2)20(26)24(21(27)29-6)14-19(31-32(7,8)23(3,4)5)15-25(24)22(28)30-16-18-12-10-9-11-13-18/h9-13,17,19H,14-16H2,1-8H3/t19-,24+/m1/s1
InChIKeyCWMUBUIUBZRNPK-DVECYGJZSA-N
MW463.65 g/mol
LogP4.56
Rot. Bonds7

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

1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 102312152) has the molecular formula C24H37NO6Si and a molecular weight of 463.65 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate
PubChem CID102312152
Molecular FormulaC24H37NO6Si
Molecular Weight463.65 g/mol
Exact Mass463.24
IUPAC Name1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H37NO6Si/c1-17(2)20(26)24(21(27)29-6)14-19(31-32(7,8)23(3,4)5)15-25(24)22(28)30-16-18-12-10-9-11-13-18/h9-13,17,19H,14-16H2,1-8H3/t19-,24+/m1/s1
InChIKeyCWMUBUIUBZRNPK-DVECYGJZSA-N
XLogP4.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(Phenylmethyl) (2R,4R)-4-methoxy-1,2-pyrrolidinedicarboxylate
CID 11687747
(2S,4R)-1-[(benzyloxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 12849521
1-Benzyl 2-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 14735129
1-[(Benzyloxy)carbonyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 77261009
1-((Benzyloxy)carbonyl)-4-methoxy-2-methylpyrrolidine-2-carboxylic acid
CID 131632028
1-Benzyl 2-methyl 4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 132327687
1-(tert-butyl) 2-methyl (R)-2-((benzyloxy)methyl)pyrrolidine-1,2-dicarboxylate
CID 44603825
1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 54387485
2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 91107926
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
(2S,3S,4S)-3-(tert-Butyl-dimethyl-silanyloxy)-4-fluoro-pyrrolidine-1,2-dicarboxylic acid dibenzyl ester
CID 68283592
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68284093

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate (CID 102312152) is 1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(C(=O)C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is CWMUBUIUBZRNPK-DVECYGJZSA-N. The full InChI is InChI=1S/C24H37NO6Si/c1-17(2)20(26)24(21(27)29-6)14-19(31-32(7,8)23(3,4)5)15-25(24)22(28)30-16-18-12-10-9-11-13-18/h9-13,17,19H,14-16H2,1-8H3/t19-,24+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 463.65 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102312152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).