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

C14H17FNO4P — CID 69286860

IUPAC[(3S,8aS)-3-(3-fluorophenyl)-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](c3cccc(F)c3)N12
InChIInChI=1S/C14H17FNO4P/c15-10-3-1-2-9(8-10)12-6-4-11-5-7-13(21(18,19)20)14(17)16(11)12/h1-3,8,11-13H,4-7H2,(H2,18,19,20)/t11-,12-,13?/m0/s1
InChIKeySSAZDIZKPQCLDZ-VYAYZGMFSA-N
MW313.26 g/mol
LogP2.20
Rot. Bonds2

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

[(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid (PubChem CID 69286860) has the molecular formula C14H17FNO4P and a molecular weight of 313.26 g/mol. Its IUPAC name is [(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid.

Molecular Properties

Compound Name[(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid
PubChem CID69286860
Molecular FormulaC14H17FNO4P
Molecular Weight313.26 g/mol
Exact Mass313.09
IUPAC Name[(3S,8aS)-3-(3-fluorophenyl)-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](c3cccc(F)c3)N12
InChIInChI=1S/C14H17FNO4P/c15-10-3-1-2-9(8-10)12-6-4-11-5-7-13(21(18,19)20)14(17)16(11)12/h1-3,8,11-13H,4-7H2,(H2,18,19,20)/t11-,12-,13?/m0/s1
InChIKeySSAZDIZKPQCLDZ-VYAYZGMFSA-N
XLogP2.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(6S,9aR)-6-(3-fluorophenyl)-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]phosphonic acid
CID 69284919
[(3S,8aS)-3-(2,5-difluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid
CID 69284930
3-cyclopropyl-2-(3-fluorophenyl)-5-methylimidazolidin-4-one
CID 83242288
(5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600854
(8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600838
(2R,5R,8R)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 139545562
(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600495
3-cyclobutyl-2-(3-fluorophenyl)-5-methylimidazolidin-4-one
CID 83254892
(2R)-2-(3-fluorophenyl)cyclobutan-1-one
CID 129416002
4-(3-fluorophenyl)-1-(oxan-4-yl)-3-piperidin-4-ylimidazolidin-2-one
CID 69108988
3-amino-5-(3-fluorophenyl)-1-methylpyrrolidin-2-one
CID 121209523
3-cyclohexyl-2-(3-fluorophenyl)imidazolidin-4-one
CID 83243222

Frequently Asked Questions

What is the IUPAC name of [(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid?
The IUPAC name of [(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid (CID 69286860) is [(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid.
What is the SMILES notation for [(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid?
The canonical SMILES for [(3S,8aS)-3-(3-fluorophenyl)-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](c3cccc(F)c3)N12.
What is the InChIKey of [(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid?
The InChIKey is SSAZDIZKPQCLDZ-VYAYZGMFSA-N. The full InChI is InChI=1S/C14H17FNO4P/c15-10-3-1-2-9(8-10)12-6-4-11-5-7-13(21(18,19)20)14(17)16(11)12/h1-3,8,11-13H,4-7H2,(H2,18,19,20)/t11-,12-,13?/m0/s1.
What are the key properties of [(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid?
[(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid has a molecular weight of 313.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8aS)-3-(3-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]phosphonic acid is sourced from PubChem (CID 69286860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).