tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H48N2O9Si — CID 134874831

IUPACtert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](O)[C@H](O)C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H48N2O9Si/c1-23(2,3)35-21(32)27-16(17(29)18(30)20(27)31)19(37-38(12,13)25(7,8)9)15-14-34-26(10,11)28(15)22(33)36-24(4,5)6/h15-19,29-30H,14H2,1-13H3/t15-,16?,17+,18+,19-/m0/s1
InChIKeyZODQUWOYANEDBC-XSPLKUDESA-N
MW560.76 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134874831) has the molecular formula C26H48N2O9Si and a molecular weight of 560.76 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134874831
Molecular FormulaC26H48N2O9Si
Molecular Weight560.76 g/mol
Exact Mass560.31
IUPAC Nametert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](O)[C@H](O)C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H48N2O9Si/c1-23(2,3)35-21(32)27-16(17(29)18(30)20(27)31)19(37-38(12,13)25(7,8)9)15-14-34-26(10,11)28(15)22(33)36-24(4,5)6/h15-19,29-30H,14H2,1-13H3/t15-,16?,17+,18+,19-/m0/s1
InChIKeyZODQUWOYANEDBC-XSPLKUDESA-N
XLogP3.62
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.76
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydroxy-5-oxopyrrolidine-1-carboxylate
CID 134875111
tert-butyl 2,2-dimethyl-4-[(R)-[(2S,3S,4S)-5-oxo-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-trimethylsilyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 178236
Tert-butyl 2,2-dimethyl-4-[[5-oxo-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-trimethylsilyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 178357
tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3S,4S)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10721602
tert-butyl (2R,3S,4S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydroxy-5-oxopyrrolidine-1-carboxylate
CID 10950627
tert-butyl (2R,3S,4S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydroxy-5-oxopyrrolidine-1-carboxylate
CID 11026943
tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2S,3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11801007
tert-butyl (2R,3S,4S)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-3,4-dihydroxy-5-oxopyrrolidine-1-carboxylate
CID 15175417
tert-butyl (2R,3S,3aR,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 132521201

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134874831) is tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H](O)[C@H](O)C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZODQUWOYANEDBC-XSPLKUDESA-N. The full InChI is InChI=1S/C26H48N2O9Si/c1-23(2,3)35-21(32)27-16(17(29)18(30)20(27)31)19(37-38(12,13)25(7,8)9)15-14-34-26(10,11)28(15)22(33)36-24(4,5)6/h15-19,29-30H,14H2,1-13H3/t15-,16?,17+,18+,19-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 560.76 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R,4R)-3,4-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134874831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).