tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C20H35NO7Si — CID 11070008

IUPACtert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35NO7Si/c1-18(2,3)27-17(24)21-13(12(11-22)28-29(9,10)19(4,5)6)14-15(16(21)23)26-20(7,8)25-14/h11-15H,1-10H3/t12-,13+,14+,15+/m1/s1
InChIKeyYHWWKTQGGMBXLI-QPSCCSFWSA-N
MW429.59 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11070008) has the molecular formula C20H35NO7Si and a molecular weight of 429.59 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11070008
Molecular FormulaC20H35NO7Si
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Nametert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H35NO7Si/c1-18(2,3)27-17(24)21-13(12(11-22)28-29(9,10)19(4,5)6)14-15(16(21)23)26-20(7,8)25-14/h11-15H,1-10H3/t12-,13+,14+,15+/m1/s1
InChIKeyYHWWKTQGGMBXLI-QPSCCSFWSA-N
XLogP3.24
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 11070008) is tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is YHWWKTQGGMBXLI-QPSCCSFWSA-N. The full InChI is InChI=1S/C20H35NO7Si/c1-18(2,3)27-17(24)21-13(12(11-22)28-29(9,10)19(4,5)6)14-15(16(21)23)26-20(7,8)25-14/h11-15H,1-10H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 429.59 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,6aS)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11070008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).