tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate

C37H49NO5Si — CID 178107601

IUPACtert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](OC(=O)c1ccccc1)[C@@H]1CCC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C37H49NO5Si/c1-28(42-34(39)29-18-11-8-12-19-29)33-26-25-30(38(33)35(40)43-36(2,3)4)20-17-27-41-44(37(5,6)7,31-21-13-9-14-22-31)32-23-15-10-16-24-32/h8-16,18-19,21-24,28,30,33H,17,20,25-27H2,1-7H3/t28-,30?,33+/m1/s1
InChIKeyYODKFFHKMXFBGG-IDGKNORKSA-N
MW615.89 g/mol
LogP7.36
Rot. Bonds10

About tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate (PubChem CID 178107601) has the molecular formula C37H49NO5Si and a molecular weight of 615.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate
PubChem CID178107601
Molecular FormulaC37H49NO5Si
Molecular Weight615.89 g/mol
Exact Mass615.34
IUPAC Nametert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate
SMILESC[C@@H](OC(=O)c1ccccc1)[C@@H]1CCC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C37H49NO5Si/c1-28(42-34(39)29-18-11-8-12-19-29)33-26-25-30(38(33)35(40)43-36(2,3)4)20-17-27-41-44(37(5,6)7,31-21-13-9-14-22-31)32-23-15-10-16-24-32/h8-16,18-19,21-24,28,30,33H,17,20,25-27H2,1-7H3/t28-,30?,33+/m1/s1
InChIKeyYODKFFHKMXFBGG-IDGKNORKSA-N
XLogP7.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.89
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 5461482
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
(2R,3R,4S)-3-Benzoyloxy-N-benzyloxycarbonyl-4-benzyloxy-2-fluoromethyl-pyrrolidine
CID 67157467
tert-butyl (2R,3S,4R)-4-{[3,5-bis(trifluoromethyl)benzoyl]oxy}-2-({[tert-butyl(dimethyl)silyl]oxy}methyl)-3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 86627376
Tert-butyl (2R,5S)-2-[(R)-{[tert-butyl(dimethyl)silyl]oxy}(phenyl)methyl]-5-{4-[(2-fluorobenzyl)(methyl)carbamoyl]benzyl}pyrrolidine-1-carboxylate
CID 86670470
benzoyl (2R,4R)-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290391
Benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 140523283
Tert-butyl 4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylate
CID 143517556
[(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate
CID 11026765
tert-butyl (2R,4S)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxopyrrolidine-1-carboxylate
CID 11376588

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate (CID 178107601) is tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate is C[C@@H](OC(=O)c1ccccc1)[C@@H]1CCC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate?
The InChIKey is YODKFFHKMXFBGG-IDGKNORKSA-N. The full InChI is InChI=1S/C37H49NO5Si/c1-28(42-34(39)29-18-11-8-12-19-29)33-26-25-30(38(33)35(40)43-36(2,3)4)20-17-27-41-44(37(5,6)7,31-21-13-9-14-22-31)32-23-15-10-16-24-32/h8-16,18-19,21-24,28,30,33H,17,20,25-27H2,1-7H3/t28-,30?,33+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate has a molecular weight of 615.89 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1-benzoyloxyethyl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178107601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).