4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane

C16H33NO2Si — CID 11022950

IUPAC4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@H]1C[C@@H]2CCCN2O1
InChIInChI=1S/C16H33NO2Si/c1-16(2,3)20(4,5)18-12-7-6-10-15-13-14-9-8-11-17(14)19-15/h14-15H,6-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyPVAPBHDOJBABGU-GJZGRUSLSA-N
MW299.53 g/mol
LogP4.35
Rot. Bonds6

About 4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane

4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane (PubChem CID 11022950) has the molecular formula C16H33NO2Si and a molecular weight of 299.53 g/mol. Its IUPAC name is 4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane
PubChem CID11022950
Molecular FormulaC16H33NO2Si
Molecular Weight299.53 g/mol
Exact Mass299.23
IUPAC Name4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@H]1C[C@@H]2CCCN2O1
InChIInChI=1S/C16H33NO2Si/c1-16(2,3)20(4,5)18-12-7-6-10-15-13-14-9-8-11-17(14)19-15/h14-15H,6-13H2,1-5H3/t14-,15-/m0/s1
InChIKeyPVAPBHDOJBABGU-GJZGRUSLSA-N
XLogP4.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane?
The IUPAC name of 4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane (CID 11022950) is 4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCCCC[C@H]1C[C@@H]2CCCN2O1.
What is the InChIKey of 4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane?
The InChIKey is PVAPBHDOJBABGU-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H33NO2Si/c1-16(2,3)20(4,5)18-12-7-6-10-15-13-14-9-8-11-17(14)19-15/h14-15H,6-13H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of 4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane?
4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane has a molecular weight of 299.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]butoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11022950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).