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

C17H19N2O2P — CID 11088318

IUPAC2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol
SMILESO=[P@@]1(c2ccccc2O)N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C17H19N2O2P/c20-16-10-4-5-11-17(16)22(21)18-12-6-9-15(18)13-19(22)14-7-2-1-3-8-14/h1-5,7-8,10-11,15,20H,6,9,12-13H2/t15-,22+/m0/s1
InChIKeyGYOTYUYIKFRMIP-OYHNWAKOSA-N
MW314.32 g/mol
LogP3.20
Rot. Bonds2

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

2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol (PubChem CID 11088318) has the molecular formula C17H19N2O2P and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol.

Molecular Properties

Compound Name2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol
PubChem CID11088318
Molecular FormulaC17H19N2O2P
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol
SMILESO=[P@@]1(c2ccccc2O)N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C17H19N2O2P/c20-16-10-4-5-11-17(16)22(21)18-12-6-9-15(18)13-19(22)14-7-2-1-3-8-14/h1-5,7-8,10-11,15,20H,6,9,12-13H2/t15-,22+/m0/s1
InChIKeyGYOTYUYIKFRMIP-OYHNWAKOSA-N
XLogP3.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aS)-1-(chloromethyl)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
CID 11242704
(1R,3aS)-1-(2-methylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
CID 15522120
2-[(3aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]phenol
CID 23420421
(1R,3aS)-1-(2,4-ditert-butylphenoxy)-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole 1-oxide
CID 10526465
(3aS)-2-phenyl-1-phenylimino-1-quinolin-8-yl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphole
CID 101177134
(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
1-(2-hydroxyphenyl)piperidine-3-carboxylic acid
CID 115032530
cyclopropyl-[(2R)-1-phenylpyrrolidin-2-yl]methanone
CID 173145770
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-[(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
(2S)-1-phenylpyrrolidine-2-carbaldehyde
CID 173110062

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol?
The IUPAC name of 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) is 2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol.
What is the SMILES notation for 2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol?
The canonical SMILES for 2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol is O=[P@@]1(c2ccccc2O)N(c2ccccc2)C[C@@H]2CCCN21.
What is the InChIKey of 2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol?
The InChIKey is GYOTYUYIKFRMIP-OYHNWAKOSA-N. The full InChI is InChI=1S/C17H19N2O2P/c20-16-10-4-5-11-17(16)22(21)18-12-6-9-15(18)13-19(22)14-7-2-1-3-8-14/h1-5,7-8,10-11,15,20H,6,9,12-13H2/t15-,22+/m0/s1.
What are the key properties of 2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol?
2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol has a molecular weight of 314.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS)-1-oxo-2-phenyl-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenol is sourced from PubChem (CID 11088318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).