2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol

C23H22NO3P — CID 23420421

IUPAC2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol
SMILESO=P1(c2ccccc2O)OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/C23H22NO3P/c25-20-14-7-8-15-21(20)28(26)24-17-9-16-22(24)23(27-28,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,22,25H,9,16-17H2/t22-,28?/m0/s1
InChIKeyHEBGOJHUAOWBQH-XYXHBKGXSA-N
MW391.41 g/mol
LogP4.65
Rot. Bonds3

About 2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol

2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol (PubChem CID 23420421) has the molecular formula C23H22NO3P and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol.

Molecular Properties

Compound Name2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol
PubChem CID23420421
Molecular FormulaC23H22NO3P
Molecular Weight391.41 g/mol
Exact Mass391.13
IUPAC Name2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol
SMILESO=P1(c2ccccc2O)OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/C23H22NO3P/c25-20-14-7-8-15-21(20)28(26)24-17-9-16-22(24)23(27-28,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,22,25H,9,16-17H2/t22-,28?/m0/s1
InChIKeyHEBGOJHUAOWBQH-XYXHBKGXSA-N
XLogP4.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.65
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
tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole borane
CID 18173722
(3aS)-1-[4-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]butoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 102253993
(3aS)-1-(2,6-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 101174986
(3S,7aS)-3-(4-chlorophenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
CID 101258147
1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 102449075
(1R,8aS)-1-hydroxy-1-phenyl-2,5,6,7,8,8a-hexahydroindolizin-3-one
CID 125489087
(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane
CID 54565321
(1R,7aR)-2-acetyl-1-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-one
CID 177464405
(3aS)-1-[3-[[(3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-2-iodophenoxy]-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
CID 102040225
(1-methoxy-2-phenyl-1-trimethylsilyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-2-yl)oxy-trimethylsilane
CID 101400716
(3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 72707687

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol?
The IUPAC name of 2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol (CID 23420421) is 2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol.
What is the SMILES notation for 2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol?
The canonical SMILES for 2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol is O=P1(c2ccccc2O)OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN21.
What is the InChIKey of 2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol?
The InChIKey is HEBGOJHUAOWBQH-XYXHBKGXSA-N. The full InChI is InChI=1S/C23H22NO3P/c25-20-14-7-8-15-21(20)28(26)24-17-9-16-22(24)23(27-28,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,22,25H,9,16-17H2/t22-,28?/m0/s1.
What are the key properties of 2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol?
2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol has a molecular weight of 391.41 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol is sourced from PubChem (CID 23420421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).