tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate

C37H48N2O6Si — CID 100985090

IUPACtert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/[C@@H]([C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C37H48N2O6Si/c1-36(2,3)44-35(41)38-27-29(25-33(38)32(23-24-34(40)43-7)39(42)26-28-17-11-8-12-18-28)45-46(37(4,5)6,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-24,29,32-33,42H,25-27H2,1-7H3/b24-23+/t29-,32+,33-/m1/s1
InChIKeyQRBRVOVCENNDJX-MUBUBJJESA-N
MW644.89 g/mol
LogP5.93
Rot. Bonds10

About tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 100985090) has the molecular formula C37H48N2O6Si and a molecular weight of 644.89 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID100985090
Molecular FormulaC37H48N2O6Si
Molecular Weight644.89 g/mol
Exact Mass644.33
IUPAC Nametert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/[C@@H]([C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C37H48N2O6Si/c1-36(2,3)44-35(41)38-27-29(25-33(38)32(23-24-34(40)43-7)39(42)26-28-17-11-8-12-18-28)45-46(37(4,5)6,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-24,29,32-33,42H,25-27H2,1-7H3/b24-23+/t29-,32+,33-/m1/s1
InChIKeyQRBRVOVCENNDJX-MUBUBJJESA-N
XLogP5.93
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
CID 100985105
(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 169225341
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 175889399
1-O-tert-butyl 2-O-methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 143106522
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 162424135
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70976300
tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101074524
benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate
CID 142683565
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688
tert-butyl (2S,4R)-2-[(benzylamino)-cyanomethyl]-4-methoxypyrrolidine-1-carboxylate
CID 59073516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate (CID 100985090) is tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is COC(=O)/C=C/[C@@H]([C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN1C(=O)OC(C)(C)C)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is QRBRVOVCENNDJX-MUBUBJJESA-N. The full InChI is InChI=1S/C37H48N2O6Si/c1-36(2,3)44-35(41)38-27-29(25-33(38)32(23-24-34(40)43-7)39(42)26-28-17-11-8-12-18-28)45-46(37(4,5)6,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-24,29,32-33,42H,25-27H2,1-7H3/b24-23+/t29-,32+,33-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 644.89 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(E,1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 100985090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).