tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate

C24H39NO5Si — CID 11546863

IUPACtert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@]1(C)CCN(C(=O)OC(C)(C)C)[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C24H39NO5Si/c1-8-31(9-2,10-3)30-24(7)16-17-25(22(27)29-23(4,5)6)20(24)18-28-21(26)19-14-12-11-13-15-19/h11-15,20H,8-10,16-18H2,1-7H3/t20-,24-/m1/s1
InChIKeyJZTZKKAWVMZIMQ-HYBUGGRVSA-N
MW449.66 g/mol
LogP5.63
Rot. Bonds8

About tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate

tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate (PubChem CID 11546863) has the molecular formula C24H39NO5Si and a molecular weight of 449.66 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate
PubChem CID11546863
Molecular FormulaC24H39NO5Si
Molecular Weight449.66 g/mol
Exact Mass449.26
IUPAC Nametert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate
SMILESCC[Si](CC)(CC)O[C@]1(C)CCN(C(=O)OC(C)(C)C)[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C24H39NO5Si/c1-8-31(9-2,10-3)30-24(7)16-17-25(22(27)29-23(4,5)6)20(24)18-28-21(26)19-14-12-11-13-15-19/h11-15,20H,8-10,16-18H2,1-7H3/t20-,24-/m1/s1
InChIKeyJZTZKKAWVMZIMQ-HYBUGGRVSA-N
XLogP5.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 55.63
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

Benzoic acid [(2S)-1-methylpyrrolidine-2-yl]methyl ester
CID 73351944
tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
CID 11330957
tert-butyl (2S,3R,4R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(difluoromethyl)pyrrolidine-1-carboxylate
CID 11397598
tert-butyl (2S,4R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(difluoromethylidene)pyrrolidine-1-carboxylate
CID 11467584
(2S,4R)-1-tert-butyl 2-methyl 4-((4-(difluoromethyl)benzoyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 124201573
Tert-butyl 2-[2-(4-ethoxycarbonylphenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 146165538
tert-butyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1-carboxylate
CID 66750341
[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 2-fluorobenzoate
CID 95787369
[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidin-2-yl]methyl benzoate
CID 95975656
tert-butyl (4S)-4-[2-(4-methoxycarbonylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101887265
tert-butyl (4S,5R)-4-(fluoromethyl)-5-(4-methoxycarbonylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58631190
(2S,3S,4S)-3-(tert-Butyl-dimethyl-silanyloxy)-4-fluoro-pyrrolidine-1,2-dicarboxylic acid dibenzyl ester
CID 68283592

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate (CID 11546863) is tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate is CC[Si](CC)(CC)O[C@]1(C)CCN(C(=O)OC(C)(C)C)[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate?
The InChIKey is JZTZKKAWVMZIMQ-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H39NO5Si/c1-8-31(9-2,10-3)30-24(7)16-17-25(22(27)29-23(4,5)6)20(24)18-28-21(26)19-14-12-11-13-15-19/h11-15,20H,8-10,16-18H2,1-7H3/t20-,24-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate has a molecular weight of 449.66 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-(benzoyloxymethyl)-3-methyl-3-triethylsilyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11546863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).