tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate

C32H45NO5Si — CID 25022926

IUPACtert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate
SMILESC/C(=C\C=O)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H45NO5Si/c1-24(20-21-34)22-28-27(33(32(8,9)37-28)29(35)38-30(2,3)4)23-36-39(31(5,6)7,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-21,27-28H,22-23H2,1-9H3/b24-20+/t27-,28-/m0/s1
InChIKeyMVIQVLZFYVPKIZ-VDCLYECKSA-N
MW551.80 g/mol
LogP5.84
Rot. Bonds8

About tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 25022926) has the molecular formula C32H45NO5Si and a molecular weight of 551.80 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID25022926
Molecular FormulaC32H45NO5Si
Molecular Weight551.80 g/mol
Exact Mass551.31
IUPAC Nametert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate
SMILESC/C(=C\C=O)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H45NO5Si/c1-24(20-21-34)22-28-27(33(32(8,9)37-28)29(35)38-30(2,3)4)23-36-39(31(5,6)7,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-21,27-28H,22-23H2,1-9H3/b24-20+/t27-,28-/m0/s1
InChIKeyMVIQVLZFYVPKIZ-VDCLYECKSA-N
XLogP5.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.80
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 11189879
tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 16116121
tert-butyl (4R,5S)-5-[(1S)-1-[(2R,3R,4E,6E,8E,10E,12S,14S,16Z,18E,20Z,22E)-12-[tert-butyl(diphenyl)silyl]oxy-14-methoxy-3,6,17,20-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,8,10,16,18,20,22-octaen-2-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 24824417
tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate
CID 45103027
tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134840091
tert-butyl (4S)-4-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134840127
tert-butyl 4-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59866630
Tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 67033521
Tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate
CID 67033698
(2S,4S)-tert-butyl 4-(tert-butyldiphenylsilyloxy)-2-((2-methoxyethoxy)methyl)pyrrolidine-1-carboxylate
CID 67034316
(2R,4R)-tert-butyl 4-(tert-butyldiphenylsilyloxy)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 67044055
Butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethyl)pyrrolidine-1-carboxylate
CID 68296873

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate (CID 25022926) is tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate is C/C(=C\C=O)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is MVIQVLZFYVPKIZ-VDCLYECKSA-N. The full InChI is InChI=1S/C32H45NO5Si/c1-24(20-21-34)22-28-27(33(32(8,9)37-28)29(35)38-30(2,3)4)23-36-39(31(5,6)7,25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-21,27-28H,22-23H2,1-9H3/b24-20+/t27-,28-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 551.80 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-5-[(E)-2-methyl-4-oxobut-2-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25022926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).