[(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid

C14H16F2NO4P — CID 69284930

IUPAC[(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid
SMILESO=C1C(P(=O)(O)O)CC[C@@H]2CC[C@@H](c3cc(F)ccc3F)N12
InChIInChI=1S/C14H16F2NO4P/c15-8-1-4-11(16)10(7-8)12-5-2-9-3-6-13(22(19,20)21)14(18)17(9)12/h1,4,7,9,12-13H,2-3,5-6H2,(H2,19,20,21)/t9-,12-,13?/m0/s1
InChIKeySUPPCXHMUOVNGN-PEJSQMDMSA-N
MW331.26 g/mol
LogP2.34
Rot. Bonds2

About [(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid

[(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid (PubChem CID 69284930) has the molecular formula C14H16F2NO4P and a molecular weight of 331.26 g/mol. Its IUPAC name is [(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid.

Molecular Properties

Compound Name[(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid
PubChem CID69284930
Molecular FormulaC14H16F2NO4P
Molecular Weight331.26 g/mol
Exact Mass331.08
IUPAC Name[(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid
SMILESO=C1C(P(=O)(O)O)CC[C@@H]2CC[C@@H](c3cc(F)ccc3F)N12
InChIInChI=1S/C14H16F2NO4P/c15-8-1-4-11(16)10(7-8)12-5-2-9-3-6-13(22(19,20)21)14(18)17(9)12/h1,4,7,9,12-13H,2-3,5-6H2,(H2,19,20,21)/t9-,12-,13?/m0/s1
InChIKeySUPPCXHMUOVNGN-PEJSQMDMSA-N
XLogP2.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid?
The IUPAC name of [(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid (CID 69284930) is [(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid.
What is the SMILES notation for [(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid?
The canonical SMILES for [(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid is O=C1C(P(=O)(O)O)CC[C@@H]2CC[C@@H](c3cc(F)ccc3F)N12.
What is the InChIKey of [(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid?
The InChIKey is SUPPCXHMUOVNGN-PEJSQMDMSA-N. The full InChI is InChI=1S/C14H16F2NO4P/c15-8-1-4-11(16)10(7-8)12-5-2-9-3-6-13(22(19,20)21)14(18)17(9)12/h1,4,7,9,12-13H,2-3,5-6H2,(H2,19,20,21)/t9-,12-,13?/m0/s1.
What are the key properties of [(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid?
[(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid has a molecular weight of 331.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid is sourced from PubChem (CID 69284930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).