tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate

C28H45NO6Si — CID 15469064

IUPACtert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C[C@H](/C=C/[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H45NO6Si/c1-10-32-25(30)18-21(19-34-36(8,9)28(5,6)7)16-17-24-29(26(31)35-27(2,3)4)23(20-33-24)22-14-12-11-13-15-22/h11-17,21,23-24H,10,18-20H2,1-9H3/b17-16+/t21-,23-,24+/m0/s1
InChIKeyAUOINNOEBCFDKG-OMHKLHDYSA-N
MW519.76 g/mol
LogP6.47
Rot. Bonds9

About tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate

tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15469064) has the molecular formula C28H45NO6Si and a molecular weight of 519.76 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID15469064
Molecular FormulaC28H45NO6Si
Molecular Weight519.76 g/mol
Exact Mass519.30
IUPAC Nametert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C[C@H](/C=C/[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H45NO6Si/c1-10-32-25(30)18-21(19-34-36(8,9)28(5,6)7)16-17-24-29(26(31)35-27(2,3)4)23(20-33-24)22-14-12-11-13-15-22/h11-17,21,23-24H,10,18-20H2,1-9H3/b17-16+/t21-,23-,24+/m0/s1
InChIKeyAUOINNOEBCFDKG-OMHKLHDYSA-N
XLogP6.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4R)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 15445289
tert-butyl (2S,4S)-2-(2-methylprop-1-enyl)-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 15548409
tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 101106074
tert-butyl (2R,4R)-2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypent-4-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11766964
ethyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 11558121
ethyl (2R,4R)-2-[(1R)-1-hydroxy-2-methylpropyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11077224
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate
CID 11058025
13-O-tert-butyl 10-O-ethyl (1S,8R,9S,12R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,13-dicarboxylate
CID 102380187
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-[(1R)-3-ethoxy-3-oxo-1-(prop-2-enoxycarbonylamino)propyl]phenyl]pyrrolidine-1-carboxylate
CID 11330647
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10521786

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate (CID 15469064) is tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)C[C@H](/C=C/[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AUOINNOEBCFDKG-OMHKLHDYSA-N. The full InChI is InChI=1S/C28H45NO6Si/c1-10-32-25(30)18-21(19-34-36(8,9)28(5,6)7)16-17-24-29(26(31)35-27(2,3)4)23(20-33-24)22-14-12-11-13-15-22/h11-17,21,23-24H,10,18-20H2,1-9H3/b17-16+/t21-,23-,24+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 519.76 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15469064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).