2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one

C16H15F3NO4P — CID 78105743

IUPAC2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one
SMILESCOP(=O)(OC)C1C(=O)n2cccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3NO4P/c1-23-25(22,24-2)14-13(12-4-3-9-20(12)15(14)21)10-5-7-11(8-6-10)16(17,18)19/h3-9,13-14H,1-2H3
InChIKeyVIXQXJHCQILPOS-UHFFFAOYSA-N
MW373.27 g/mol
LogP4.15
Rot. Bonds4

About 2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one

2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one (PubChem CID 78105743) has the molecular formula C16H15F3NO4P and a molecular weight of 373.27 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one
PubChem CID78105743
Molecular FormulaC16H15F3NO4P
Molecular Weight373.27 g/mol
Exact Mass373.07
IUPAC Name2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one
SMILESCOP(=O)(OC)C1C(=O)n2cccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3NO4P/c1-23-25(22,24-2)14-13(12-4-3-9-20(12)15(14)21)10-5-7-11(8-6-10)16(17,18)19/h3-9,13-14H,1-2H3
InChIKeyVIXQXJHCQILPOS-UHFFFAOYSA-N
XLogP4.15
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one?
The IUPAC name of 2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one (CID 78105743) is 2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one.
What is the SMILES notation for 2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one?
The canonical SMILES for 2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one is COP(=O)(OC)C1C(=O)n2cccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one?
The InChIKey is VIXQXJHCQILPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3NO4P/c1-23-25(22,24-2)14-13(12-4-3-9-20(12)15(14)21)10-5-7-11(8-6-10)16(17,18)19/h3-9,13-14H,1-2H3.
What are the key properties of 2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one?
2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one has a molecular weight of 373.27 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-1-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrolizin-3-one is sourced from PubChem (CID 78105743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).