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

C18H33NO6Si — CID 132521201

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]21
InChIInChI=1S/C18H33NO6Si/c1-17(2,3)24-16(22)19-13(21)9-11-14(19)15(12(10-20)23-11)25-26(7,8)18(4,5)6/h11-12,14-15,20H,9-10H2,1-8H3/t11-,12+,14+,15+/m0/s1
InChIKeyYABOCLPEQYGDCK-CTHBEMJXSA-N
MW387.55 g/mol
LogP2.67
Rot. Bonds3

About 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

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 (PubChem CID 132521201) has the molecular formula C18H33NO6Si and a molecular weight of 387.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID132521201
Molecular FormulaC18H33NO6Si
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]21
InChIInChI=1S/C18H33NO6Si/c1-17(2,3)24-16(22)19-13(21)9-11-14(19)15(12(10-20)23-11)25-26(7,8)18(4,5)6/h11-12,14-15,20H,9-10H2,1-8H3/t11-,12+,14+,15+/m0/s1
InChIKeyYABOCLPEQYGDCK-CTHBEMJXSA-N
XLogP2.67
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 (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)-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxypropyl]-5-oxopyrrolidine-1-carboxylate
CID 46187117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C(=O)C[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is YABOCLPEQYGDCK-CTHBEMJXSA-N. The full InChI is InChI=1S/C18H33NO6Si/c1-17(2,3)24-16(22)19-13(21)9-11-14(19)15(12(10-20)23-11)25-26(7,8)18(4,5)6/h11-12,14-15,20H,9-10H2,1-8H3/t11-,12+,14+,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 387.55 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132521201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).