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

C17H18ClN2O2P — CID 100964717

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-chlorophenol
SMILES[O-][P+]1(c2c(O)cccc2Cl)N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C17H18ClN2O2P/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
InChIKeyTXOUWYUYOITXAO-JRQMZCAUSA-N
MW348.77 g/mol
LogP2.78
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-chlorophenol

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 (PubChem CID 100964717) has the molecular formula C17H18ClN2O2P and a molecular weight of 348.77 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-chlorophenol.

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-chlorophenol
PubChem CID100964717
Molecular FormulaC17H18ClN2O2P
Molecular Weight348.77 g/mol
Exact Mass348.08
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-chlorophenol
SMILES[O-][P+]1(c2c(O)cccc2Cl)N(c2ccccc2)C[C@@H]2CCCN21
InChIInChI=1S/C17H18ClN2O2P/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
InChIKeyTXOUWYUYOITXAO-JRQMZCAUSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 52.78
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-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
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
(7aS)-2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole
CID 141032267
2-chloro-4-(4-phenylpiperazin-1-yl)phenol
CID 174508303
N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
CID 45245976
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidin-3-ol
CID 115879745
2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate
CID 22172549
1-(2-chlorophenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 82857001
1,1'-biphenyl;2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ylmethanol
CID 174695572
1-(2-hydroxyphenyl)piperidine-3-carboxylic acid
CID 115032530
1-[(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 25289401

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-chlorophenol?
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-chlorophenol (CID 100964717) 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-chlorophenol.
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-chlorophenol?
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-chlorophenol is [O-][P+]1(c2c(O)cccc2Cl)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-chlorophenol?
The InChIKey is TXOUWYUYOITXAO-JRQMZCAUSA-N. The full InChI is InChI=1S/C17H18ClN2O2P/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-chlorophenol?
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 has a molecular weight of 348.77 g/mol, XLogP of 2.78, 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-chlorophenol is sourced from PubChem (CID 100964717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).