tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C40H57NO7Si — CID 46209836

IUPACtert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1(O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H57NO7Si/c1-38(2,3)48-37(42)41-34(30-44-27-31-19-12-9-13-20-31)35(45-28-32-21-14-10-15-22-32)36(46-29-33-23-16-11-17-24-33)40(41,43)25-18-26-47-49(7,8)39(4,5)6/h9-17,19-24,34-36,43H,18,25-30H2,1-8H3/t34-,35-,36+,40?/m1/s1
InChIKeyQLHAUAXBOYYOAA-IBDQCILHSA-N
MW691.98 g/mol
LogP8.48
Rot. Bonds15

About tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 46209836) has the molecular formula C40H57NO7Si and a molecular weight of 691.98 g/mol. Its IUPAC name is tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID46209836
Molecular FormulaC40H57NO7Si
Molecular Weight691.98 g/mol
Exact Mass691.39
IUPAC Nametert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1(O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H57NO7Si/c1-38(2,3)48-37(42)41-34(30-44-27-31-19-12-9-13-20-31)35(45-28-32-21-14-10-15-22-32)36(46-29-33-23-16-11-17-24-33)40(41,43)25-18-26-47-49(7,8)39(4,5)6/h9-17,19-24,34-36,43H,18,25-30H2,1-8H3/t34-,35-,36+,40?/m1/s1
InChIKeyQLHAUAXBOYYOAA-IBDQCILHSA-N
XLogP8.48
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.98
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl-dimethyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutoxy]silane
CID 178166627
tert-butyl (4R)-4-[(3aS,5R,6S,7S,7aR)-3,3-difluoro-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 53359940
tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 45277045
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 134939418
tert-butyl (4S)-4-[3-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10963615
tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11727798
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CID 23250413
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 46209836) is tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1(O)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is QLHAUAXBOYYOAA-IBDQCILHSA-N. The full InChI is InChI=1S/C40H57NO7Si/c1-38(2,3)48-37(42)41-34(30-44-27-31-19-12-9-13-20-31)35(45-28-32-21-14-10-15-22-32)36(46-29-33-23-16-11-17-24-33)40(41,43)25-18-26-47-49(7,8)39(4,5)6/h9-17,19-24,34-36,43H,18,25-30H2,1-8H3/t34-,35-,36+,40?/m1/s1.
What are the key properties of tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 691.98 g/mol, XLogP of 8.48, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 46209836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).