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

C17H18FN2O2P — CID 100964716

IUPAC2-[(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
SMILES[O-][P+]1(c2c(O)cccc2F)N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C17H18FN2O2P/c18-15-9-4-10-16(21)17(15)23(22)19-11-5-8-14(19)12-20(23)13-6-2-1-3-7-13/h1-4,6-7,9-10,14,21H,5,8,11-12H2/t14-,23?/m0/s1
InChIKeyONNRBEUWSONDNF-JRQMZCAUSA-N
MW332.31 g/mol
LogP2.26
Rot. Bonds2

About 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

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 (PubChem CID 100964716) has the molecular formula C17H18FN2O2P and a molecular weight of 332.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID100964716
Molecular FormulaC17H18FN2O2P
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name2-[(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
SMILES[O-][P+]1(c2c(O)cccc2F)N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C17H18FN2O2P/c18-15-9-4-10-16(21)17(15)23(22)19-11-5-8-14(19)12-20(23)13-6-2-1-3-7-13/h1-4,6-7,9-10,14,21H,5,8,11-12H2/t14-,23?/m0/s1
InChIKeyONNRBEUWSONDNF-JRQMZCAUSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-chlorophenol
CID 100964717
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
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
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
CID 104917539
2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol
CID 11674330
(3,4-difluorophenyl)-(2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-yl)methanone
CID 22172554
(7aS)-2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole
CID 141032267
2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate
CID 22172549
2-(2,6-difluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929599
(2S,3S)-1-cyclohexyl-2-[(2-fluorophenyl)methyl]piperidin-3-ol
CID 155992539
2-fluoro-6-hydroxy-N-(1-methylpiperidin-3-yl)benzamide
CID 104917016
2-fluoro-N-(1-phenylpiperidin-3-yl)benzamide
CID 136525999

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [O-][P+]1(c2c(O)cccc2F)N(c2ccccc2)C[C@@H]2CCCN21.
What is the InChIKey of 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?
The InChIKey is ONNRBEUWSONDNF-JRQMZCAUSA-N. The full InChI is InChI=1S/C17H18FN2O2P/c18-15-9-4-10-16(21)17(15)23(22)19-11-5-8-14(19)12-20(23)13-6-2-1-3-7-13/h1-4,6-7,9-10,14,21H,5,8,11-12H2/t14-,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 332.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100964716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).