[(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane

C14H22NOPSi — CID 165089497

IUPAC[(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane
SMILESC[Si](C)(C[C@H]1OPN2CCC[C@@H]12)c1ccccc1
InChIInChI=1S/C14H22NOPSi/c1-18(2,12-7-4-3-5-8-12)11-14-13-9-6-10-15(13)17-16-14/h3-5,7-8,13-14,17H,6,9-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyWLRFEJWCDCNZBN-UONOGXRCSA-N
MW279.40 g/mol
LogP2.97
Rot. Bonds3

About [(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane

[(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane (PubChem CID 165089497) has the molecular formula C14H22NOPSi and a molecular weight of 279.40 g/mol. Its IUPAC name is [(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane.

Molecular Properties

Compound Name[(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane
PubChem CID165089497
Molecular FormulaC14H22NOPSi
Molecular Weight279.40 g/mol
Exact Mass279.12
IUPAC Name[(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane
SMILESC[Si](C)(C[C@H]1OPN2CCC[C@@H]12)c1ccccc1
InChIInChI=1S/C14H22NOPSi/c1-18(2,12-7-4-3-5-8-12)11-14-13-9-6-10-15(13)17-16-14/h3-5,7-8,13-14,17H,6,9-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyWLRFEJWCDCNZBN-UONOGXRCSA-N
XLogP2.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane?
The IUPAC name of [(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane (CID 165089497) is [(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane.
What is the SMILES notation for [(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane?
The canonical SMILES for [(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane is C[Si](C)(C[C@H]1OPN2CCC[C@@H]12)c1ccccc1.
What is the InChIKey of [(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane?
The InChIKey is WLRFEJWCDCNZBN-UONOGXRCSA-N. The full InChI is InChI=1S/C14H22NOPSi/c1-18(2,12-7-4-3-5-8-12)11-14-13-9-6-10-15(13)17-16-14/h3-5,7-8,13-14,17H,6,9-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of [(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane?
[(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane has a molecular weight of 279.40 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS)-1,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-3-yl]methyl-dimethyl-phenylsilane is sourced from PubChem (CID 165089497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).