3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C13H21NO2Si — CID 71530350

IUPAC3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OCC2(C#C[Si](C)(C)C)CCC(=O)N21
InChIInChI=1S/C13H21NO2Si/c1-12(2)14-11(15)6-7-13(14,10-16-12)8-9-17(3,4)5/h6-7,10H2,1-5H3
InChIKeyBRZQOKNBJXFOBQ-UHFFFAOYSA-N
MW251.40 g/mol
LogP1.99
Rot. Bonds

About 3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 71530350) has the molecular formula C13H21NO2Si and a molecular weight of 251.40 g/mol. Its IUPAC name is 3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID71530350
Molecular FormulaC13H21NO2Si
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC Name3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OCC2(C#C[Si](C)(C)C)CCC(=O)N21
InChIInChI=1S/C13H21NO2Si/c1-12(2)14-11(15)6-7-13(14,10-16-12)8-9-17(3,4)5/h6-7,10H2,1-5H3
InChIKeyBRZQOKNBJXFOBQ-UHFFFAOYSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7a'-((tert-Butyldimethylsilyloxy)methyl)dihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91932527

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of 3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 71530350) is 3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for 3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for 3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OCC2(C#C[Si](C)(C)C)CCC(=O)N21.
What is the InChIKey of 3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is BRZQOKNBJXFOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2Si/c1-12(2)14-11(15)6-7-13(14,10-16-12)8-9-17(3,4)5/h6-7,10H2,1-5H3.
What are the key properties of 3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 251.40 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7a-(2-trimethylsilylethynyl)-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 71530350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).