[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate

C20H31NO5Si — CID 100997154

IUPAC[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate
SMILESCOC(=O)C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1OC(=O)c1ccccc1
InChIInChI=1S/C20H31NO5Si/c1-20(2,3)27(5,6)26-17-12-16(13-18(22)24-4)21(14-17)25-19(23)15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17-/m1/s1
InChIKeyCJTUFDWFNUMHNX-IAGOWNOFSA-N
MW393.56 g/mol
LogP3.79
Rot. Bonds6

About [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate

[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate (PubChem CID 100997154) has the molecular formula C20H31NO5Si and a molecular weight of 393.56 g/mol. Its IUPAC name is [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate.

Molecular Properties

Compound Name[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate
PubChem CID100997154
Molecular FormulaC20H31NO5Si
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate
SMILESCOC(=O)C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1OC(=O)c1ccccc1
InChIInChI=1S/C20H31NO5Si/c1-20(2,3)27(5,6)26-17-12-16(13-18(22)24-4)21(14-17)25-19(23)15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17-/m1/s1
InChIKeyCJTUFDWFNUMHNX-IAGOWNOFSA-N
XLogP3.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate
CID 58303355
ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-1-(1-methylindole-2-carbonyl)pyrrolidin-2-yl]acetate
CID 101259626
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 69007279
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 139674628
(1-benzyl-5-methylpyrrolidin-3-yl)oxy-tert-butyl-dimethylsilane
CID 152571898
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate?
The IUPAC name of [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate (CID 100997154) is [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate.
What is the SMILES notation for [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate?
The canonical SMILES for [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate is COC(=O)C[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate?
The InChIKey is CJTUFDWFNUMHNX-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H31NO5Si/c1-20(2,3)27(5,6)26-17-12-16(13-18(22)24-4)21(14-17)25-19(23)15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate?
[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate has a molecular weight of 393.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidin-1-yl] benzoate is sourced from PubChem (CID 100997154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).