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

C17H18FN2OP — CID 11674330

IUPAC2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1[P@@]1N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C17H18FN2OP/c18-13-8-9-16(21)17(11-13)22-19-10-4-7-15(19)12-20(22)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,21H,4,7,10,12H2/t15-,22+/m0/s1
InChIKeyCVNYQOINOGIFGO-OYHNWAKOSA-N
MW316.32 g/mol
LogP3.45
Rot. Bonds2

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

2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol (PubChem CID 11674330) has the molecular formula C17H18FN2OP and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol
PubChem CID11674330
Molecular FormulaC17H18FN2OP
Molecular Weight316.32 g/mol
Exact Mass316.11
IUPAC Name2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol
SMILESOc1ccc(F)cc1[P@@]1N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C17H18FN2OP/c18-13-8-9-16(21)17(11-13)22-19-10-4-7-15(19)12-20(22)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,21H,4,7,10,12H2/t15-,22+/m0/s1
InChIKeyCVNYQOINOGIFGO-OYHNWAKOSA-N
XLogP3.45
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.45
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

(3aS)-1-[2-[(3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole;methane
CID 161327823
(3aS)-1-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 177458267
CID 11705004
CID 11705004
(5-fluoro-2-hydroxyphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 79883095
(3aS)-2-phenyl-1-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 101453662
CID 11490149
CID 11490149
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-[(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
4-fluoro-2-[[3-(methylamino)piperidin-1-yl]methyl]phenol
CID 104869408
1-[(4-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 178133859
[3-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299541
2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 107701806

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol?
The IUPAC name of 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) is 2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol.
What is the SMILES notation for 2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol?
The canonical SMILES for 2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol is Oc1ccc(F)cc1[P@@]1N(c2ccccc2)C[C@@H]2CCCN21.
What is the InChIKey of 2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol?
The InChIKey is CVNYQOINOGIFGO-OYHNWAKOSA-N. The full InChI is InChI=1S/C17H18FN2OP/c18-13-8-9-16(21)17(11-13)22-19-10-4-7-15(19)12-20(22)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,21H,4,7,10,12H2/t15-,22+/m0/s1.
What are the key properties of 2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol?
2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol has a molecular weight of 316.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]-4-fluorophenol is sourced from PubChem (CID 11674330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).