(8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one

C14H28N2O2Si — CID 86723179

IUPAC(8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H]2C(=O)NCCCN2C1
InChIInChI=1S/C14H28N2O2Si/c1-4-19(5-2,6-3)18-12-10-13-14(17)15-8-7-9-16(13)11-12/h12-13H,4-11H2,1-3H3,(H,15,17)/t12-,13+/m1/s1
InChIKeyWIALHOKJMLKORS-OLZOCXBDSA-N
MW284.48 g/mol
LogP1.97
Rot. Bonds5

About (8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one

(8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 86723179) has the molecular formula C14H28N2O2Si and a molecular weight of 284.48 g/mol. Its IUPAC name is (8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name(8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID86723179
Molecular FormulaC14H28N2O2Si
Molecular Weight284.48 g/mol
Exact Mass284.19
IUPAC Name(8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H]2C(=O)NCCCN2C1
InChIInChI=1S/C14H28N2O2Si/c1-4-19(5-2,6-3)18-12-10-13-14(17)15-8-7-9-16(13)11-12/h12-13H,4-11H2,1-3H3,(H,15,17)/t12-,13+/m1/s1
InChIKeyWIALHOKJMLKORS-OLZOCXBDSA-N
XLogP1.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.48
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of (8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 86723179) is (8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for (8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for (8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one is CC[Si](CC)(CC)O[C@@H]1C[C@H]2C(=O)NCCCN2C1.
What is the InChIKey of (8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is WIALHOKJMLKORS-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H28N2O2Si/c1-4-19(5-2,6-3)18-12-10-13-14(17)15-8-7-9-16(13)11-12/h12-13H,4-11H2,1-3H3,(H,15,17)/t12-,13+/m1/s1.
What are the key properties of (8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one?
(8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 284.48 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-8-triethylsilyloxy-2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 86723179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).