2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol

C11H13FNO3P — CID 10587224

IUPAC2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol
SMILESO=[P@]1(c2c(O)cccc2F)OC[C@@H]2CCCN21
InChIInChI=1S/C11H13FNO3P/c12-9-4-1-5-10(14)11(9)17(15)13-6-2-3-8(13)7-16-17/h1,4-5,8,14H,2-3,6-7H2/t8-,17+/m0/s1
InChIKeyCXOGSCPZWWBJRG-WNWIJWBNSA-N
MW257.20 g/mol
LogP1.84
Rot. Bonds1

About 2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol

2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol (PubChem CID 10587224) has the molecular formula C11H13FNO3P and a molecular weight of 257.20 g/mol. Its IUPAC name is 2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol
PubChem CID10587224
Molecular FormulaC11H13FNO3P
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Name2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol
SMILESO=[P@]1(c2c(O)cccc2F)OC[C@@H]2CCCN21
InChIInChI=1S/C11H13FNO3P/c12-9-4-1-5-10(14)11(9)17(15)13-6-2-3-8(13)7-16-17/h1,4-5,8,14H,2-3,6-7H2/t8-,17+/m0/s1
InChIKeyCXOGSCPZWWBJRG-WNWIJWBNSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol
CID 11088318
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
CID 104917539
2-[(3aS)-1-oxido-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-ium-1-yl]-3-fluorophenol
CID 100964716
[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016765
[2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016719
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol
CID 115951720
(2S,3S)-1-cyclohexyl-2-[(2-fluorophenyl)methyl]piperidin-3-ol
CID 155992539
(2,6-difluorophenyl)-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]methanone
CID 79539009
2-cyclopentyl-3-fluorophenol
CID 117104118
[(3R)-3-aminopiperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 102978457
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441
(2,6-difluorophenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 62274583

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol?
The IUPAC name of 2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol (CID 10587224) is 2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol.
What is the SMILES notation for 2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol?
The canonical SMILES for 2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol is O=[P@]1(c2c(O)cccc2F)OC[C@@H]2CCCN21.
What is the InChIKey of 2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol?
The InChIKey is CXOGSCPZWWBJRG-WNWIJWBNSA-N. The full InChI is InChI=1S/C11H13FNO3P/c12-9-4-1-5-10(14)11(9)17(15)13-6-2-3-8(13)7-16-17/h1,4-5,8,14H,2-3,6-7H2/t8-,17+/m0/s1.
What are the key properties of 2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol?
2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol has a molecular weight of 257.20 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS)-1-oxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]-3-fluorophenol is sourced from PubChem (CID 10587224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).