tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

C30H41NO5Si — CID 56955666

IUPACtert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H41NO5Si/c1-29(2,3)36-28(33)31-23(20-21-27(32)34-7)18-19-24(31)22-35-37(30(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,20-21,23-24H,18-19,22H2,1-7H3/b21-20+/t23-,24-/m0/s1
InChIKeyUUSCRQIAQSCIFM-HJWKJHNHSA-N
MW523.75 g/mol
LogP5.06
Rot. Bonds7

About tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 56955666) has the molecular formula C30H41NO5Si and a molecular weight of 523.75 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID56955666
Molecular FormulaC30H41NO5Si
Molecular Weight523.75 g/mol
Exact Mass523.28
IUPAC Nametert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C/[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H41NO5Si/c1-29(2,3)36-28(33)31-23(20-21-27(32)34-7)18-19-24(31)22-35-37(30(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,20-21,23-24H,18-19,22H2,1-7H3/b21-20+/t23-,24-/m0/s1
InChIKeyUUSCRQIAQSCIFM-HJWKJHNHSA-N
XLogP5.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.75
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R/S,5S)-1-(tert-Butoxycarbonyl)-5-(tert-butyldiphenylsilanyloxymethyl)-2-methoxypyrrolidine
CID 10885179
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(tert-butyldiphenylsilanyloxymethyl)-3-vinylpyrrolidine
CID 23726637
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 11189879
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate
CID 135070430
tert-butyl (2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 57755406
Tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 67033521
(2R,4R)-tert-butyl 4-(tert-butyldiphenylsilyloxy)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 67044055
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxypyrrolidine-1-carboxylate
CID 67154765
(2S,4S)4-acetoxy-1-tert-butoxycarbonyl-2-tert-butyldiphenylsilyloxymethypyrrolidine
CID 69340895
(2S)-tert-Butyl 2-((tert-butyldiphenylsilyloxy)methyl)-6-methoxypiperidine-1-carboxylate
CID 86700549
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxypiperidine-1-carboxylate
CID 89872566
tert-butyl (2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dimethylpyrrolidine-1-carboxylate
CID 90377051

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (CID 56955666) is tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is COC(=O)/C=C/[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is UUSCRQIAQSCIFM-HJWKJHNHSA-N. The full InChI is InChI=1S/C30H41NO5Si/c1-29(2,3)36-28(33)31-23(20-21-27(32)34-7)18-19-24(31)22-35-37(30(4,5)6,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,20-21,23-24H,18-19,22H2,1-7H3/b21-20+/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 523.75 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56955666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).