tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate

C24H37NO8Se — CID 16748767

IUPACtert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCOCCOCOC(C(COC(C)=O)[Se]c1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H37NO8Se/c1-17(26)31-15-21(34-19-9-7-6-8-10-19)22(32-16-30-12-11-29-5)20-13-18(27)14-25(20)23(28)33-24(2,3)4/h6-10,18,20-22,27H,11-16H2,1-5H3/t18-,20+,21?,22?/m1/s1
InChIKeyJAZGSGURRUSDQV-UREXAPBRSA-N
MW546.52 g/mol
LogP1.74
Rot. Bonds12

About tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 16748767) has the molecular formula C24H37NO8Se and a molecular weight of 546.52 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID16748767
Molecular FormulaC24H37NO8Se
Molecular Weight546.52 g/mol
Exact Mass547.17
IUPAC Nametert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCOCCOCOC(C(COC(C)=O)[Se]c1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H37NO8Se/c1-17(26)31-15-21(34-19-9-7-6-8-10-19)22(32-16-30-12-11-29-5)20-13-18(27)14-25(20)23(28)33-24(2,3)4/h6-10,18,20-22,27H,11-16H2,1-5H3/t18-,20+,21?,22?/m1/s1
InChIKeyJAZGSGURRUSDQV-UREXAPBRSA-N
XLogP1.74
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate
CID 16748766
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167170201
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
tert-butyl (2R,4R)-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 162342554
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68990901
tert-butyl 4-hydroxy-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 167728785
tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 11035659
(3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 135728987
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
tert-butyl (2S,4R)-2-(2-amino-2-oxoethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 69415666
tert-butyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-2-methoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
CID 135018405

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate (CID 16748767) is tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate is COCCOCOC(C(COC(C)=O)[Se]c1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is JAZGSGURRUSDQV-UREXAPBRSA-N. The full InChI is InChI=1S/C24H37NO8Se/c1-17(26)31-15-21(34-19-9-7-6-8-10-19)22(32-16-30-12-11-29-5)20-13-18(27)14-25(20)23(28)33-24(2,3)4/h6-10,18,20-22,27H,11-16H2,1-5H3/t18-,20+,21?,22?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 546.52 g/mol, XLogP of 1.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[3-acetyloxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 16748767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).