2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate

C26H31NO6Se — CID 58773495

IUPAC2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C(=O)OCc2ccccc2)NC(=O)[C@H](CCO)[C@H]1C[Se]c1ccccc1
InChIInChI=1S/C26H31NO6Se/c1-25(2,3)33-24(31)26(23(30)32-16-18-10-6-4-7-11-18)21(20(14-15-28)22(29)27-26)17-34-19-12-8-5-9-13-19/h4-13,20-21,28H,14-17H2,1-3H3,(H,27,29)/t20-,21-,26+/m1/s1
InChIKeyHHOHTGQPAVFBKN-YPCDYVTLSA-N
MW532.50 g/mol
LogP2.00
Rot. Bonds9

About 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate

2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate (PubChem CID 58773495) has the molecular formula C26H31NO6Se and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate
PubChem CID58773495
Molecular FormulaC26H31NO6Se
Molecular Weight532.50 g/mol
Exact Mass533.13
IUPAC Name2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C(=O)OCc2ccccc2)NC(=O)[C@H](CCO)[C@H]1C[Se]c1ccccc1
InChIInChI=1S/C26H31NO6Se/c1-25(2,3)33-24(31)26(23(30)32-16-18-10-6-4-7-11-18)21(20(14-15-28)22(29)27-26)17-34-19-12-8-5-9-13-19/h4-13,20-21,28H,14-17H2,1-3H3,(H,27,29)/t20-,21-,26+/m1/s1
InChIKeyHHOHTGQPAVFBKN-YPCDYVTLSA-N
XLogP2.00
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 16724938
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843
benzyl (2R,3S)-3-hydroxy-4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 72375349
benzyl (2R,3S)-3-hydroxy-4-methylidene-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 72375350
benzyl (2R,3S)-2-benzyl-3-hydroxy-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 72375351
methyl (2R,3R,4S)-2-(acetyloxymethyl)-3-hydroxy-4-methyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 101573519
(2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid
CID 102416946
benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 102416951
methyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 134941580
Benzyl 3,4-dihydroxy-4-methyl-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 139214875
Benzyl 3,4-dihydroxy-4-methyl-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 139214876

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate (CID 58773495) is 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate is CC(C)(C)OC(=O)[C@]1(C(=O)OCc2ccccc2)NC(=O)[C@H](CCO)[C@H]1C[Se]c1ccccc1.
What is the InChIKey of 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate?
The InChIKey is HHOHTGQPAVFBKN-YPCDYVTLSA-N. The full InChI is InChI=1S/C26H31NO6Se/c1-25(2,3)33-24(31)26(23(30)32-16-18-10-6-4-7-11-18)21(20(14-15-28)22(29)27-26)17-34-19-12-8-5-9-13-19/h4-13,20-21,28H,14-17H2,1-3H3,(H,27,29)/t20-,21-,26+/m1/s1.
What are the key properties of 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate?
2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate has a molecular weight of 532.50 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 2-O'-tert-butyl (2S,3R,4R)-4-(2-hydroxyethyl)-5-oxo-3-(phenylselanylmethyl)pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 58773495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).