tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate

C25H50N2O7Si2 — CID 90044603

IUPACtert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
SMILESCNC(=O)CC1C(O)C2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OCC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H50N2O7Si2/c1-15(2)35(16(3)4)31-14-20-23(33-36(34-35,17(5)6)18(7)8)22(29)19(13-21(28)26-12)27(20)24(30)32-25(9,10)11/h15-20,22-23,29H,13-14H2,1-12H3,(H,26,28)
InChIKeyZVAJAINXTVRZLH-UHFFFAOYSA-N
MW546.85 g/mol
LogP4.43
Rot. Bonds6

About tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate

tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate (PubChem CID 90044603) has the molecular formula C25H50N2O7Si2 and a molecular weight of 546.85 g/mol. Its IUPAC name is tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
PubChem CID90044603
Molecular FormulaC25H50N2O7Si2
Molecular Weight546.85 g/mol
Exact Mass546.32
IUPAC Nametert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
SMILESCNC(=O)CC1C(O)C2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OCC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H50N2O7Si2/c1-15(2)35(16(3)4)31-14-20-23(33-36(34-35,17(5)6)18(7)8)22(29)19(13-21(28)26-12)27(20)24(30)32-25(9,10)11/h15-20,22-23,29H,13-14H2,1-12H3,(H,26,28)
InChIKeyZVAJAINXTVRZLH-UHFFFAOYSA-N
XLogP4.43
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.85
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The IUPAC name of tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate (CID 90044603) is tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate.
What is the SMILES notation for tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The canonical SMILES for tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate is CNC(=O)CC1C(O)C2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OCC2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The InChIKey is ZVAJAINXTVRZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2O7Si2/c1-15(2)35(16(3)4)31-14-20-23(33-36(34-35,17(5)6)18(7)8)22(29)19(13-21(28)26-12)27(20)24(30)32-25(9,10)11/h15-20,22-23,29H,13-14H2,1-12H3,(H,26,28).
What are the key properties of tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate has a molecular weight of 546.85 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-hydroxy-8-[2-(methylamino)-2-oxoethyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate is sourced from PubChem (CID 90044603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).