tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate

C31H55NO7SeSi — CID 16748766

IUPACtert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate
SMILESCOCCOCOC(C(CO)[Se]c1ccccc1)[C@@H]1C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H55NO7SeSi/c1-22(2)41(23(3)4,24(5)6)39-25-18-27(32(19-25)30(34)38-31(7,8)9)29(37-21-36-17-16-35-10)28(20-33)40-26-14-12-11-13-15-26/h11-15,22-25,27-29,33H,16-21H2,1-10H3/t25-,27+,28?,29?/m1/s1
InChIKeyNZXWEFCXIOOVLM-HSVMHTRTSA-N
MW660.83 g/mol
LogP5.37
Rot. Bonds16

About tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate (PubChem CID 16748766) has the molecular formula C31H55NO7SeSi and a molecular weight of 660.83 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate
PubChem CID16748766
Molecular FormulaC31H55NO7SeSi
Molecular Weight660.83 g/mol
Exact Mass661.29
IUPAC Nametert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate
SMILESCOCCOCOC(C(CO)[Se]c1ccccc1)[C@@H]1C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H55NO7SeSi/c1-22(2)41(23(3)4,24(5)6)39-25-18-27(32(19-25)30(34)38-31(7,8)9)29(37-21-36-17-16-35-10)28(20-33)40-26-14-12-11-13-15-26/h11-15,22-25,27-29,33H,16-21H2,1-10H3/t25-,27+,28?,29?/m1/s1
InChIKeyNZXWEFCXIOOVLM-HSVMHTRTSA-N
XLogP5.37
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.83
LogP ≤ 55.37
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-4-[(1R,2S)-1-[dimethyl(phenyl)silyl]-2-hydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11621156
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10742413
Tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11144905
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 23511919
(2R,3R)-3-(tert-butyldiphenylsilanoxy)-2-hydroxymethylpyrrolidine-1-carboxylic Acid Tert-Butyl Ester
CID 57974645
Tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 67033335
(2R,4R)-tert-butyl 4-(tert-butyldiphenylsilyloxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 67033786
(2S,4S)-tert-butyl 4-(tert-butyldiphenylsilyloxy)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 67043568
trans-1-Tert-butoxycarbonyl-(2s)-(tert-butyldiphenylsilyloxy)methyl-4-hydroxypyrrolidine
CID 69332404
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 69333224
cis-1-tert-butoxycarbonyl-(2S)-(tert-butyldiphenylsilyloxy)methyl-4-hydroxypyrrolidine
CID 69333226
Tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 76679052

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate (CID 16748766) is tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate is COCCOCOC(C(CO)[Se]c1ccccc1)[C@@H]1C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate?
The InChIKey is NZXWEFCXIOOVLM-HSVMHTRTSA-N. The full InChI is InChI=1S/C31H55NO7SeSi/c1-22(2)41(23(3)4,24(5)6)39-25-18-27(32(19-25)30(34)38-31(7,8)9)29(37-21-36-17-16-35-10)28(20-33)40-26-14-12-11-13-15-26/h11-15,22-25,27-29,33H,16-21H2,1-10H3/t25-,27+,28?,29?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate has a molecular weight of 660.83 g/mol, XLogP of 5.37, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 16748766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).