(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol

C26H30NO2+ — CID 51859235

IUPAC(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
SMILESO[C@@H](COc1ccc(-c2ccccc2)cc1)C[N+]1(Cc2ccccc2)CCCC1
InChIInChI=1S/C26H30NO2/c28-25(20-27(17-7-8-18-27)19-22-9-3-1-4-10-22)21-29-26-15-13-24(14-16-26)23-11-5-2-6-12-23/h1-6,9-16,25,28H,7-8,17-21H2/q+1/t25-/m1/s1
InChIKeyGTRCMRDLVDZEKQ-RUZDIDTESA-N
MW388.53 g/mol
LogP4.90
Rot. Bonds8

About (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol

(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 51859235) has the molecular formula C26H30NO2+ and a molecular weight of 388.53 g/mol. Its IUPAC name is (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
PubChem CID51859235
Molecular FormulaC26H30NO2+
Molecular Weight388.53 g/mol
Exact Mass388.23
IUPAC Name(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
SMILESO[C@@H](COc1ccc(-c2ccccc2)cc1)C[N+]1(Cc2ccccc2)CCCC1
InChIInChI=1S/C26H30NO2/c28-25(20-27(17-7-8-18-27)19-22-9-3-1-4-10-22)21-29-26-15-13-24(14-16-26)23-11-5-2-6-12-23/h1-6,9-16,25,28H,7-8,17-21H2/q+1/t25-/m1/s1
InChIKeyGTRCMRDLVDZEKQ-RUZDIDTESA-N
XLogP4.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798749
1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 91670465
(2R)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798764
(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798767
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
CID 35045395
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
CID 45283755
(2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 51859215
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
CID 100798861
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 100798586
1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 23966850
[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol (CID 51859235) is (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol is O[C@@H](COc1ccc(-c2ccccc2)cc1)C[N+]1(Cc2ccccc2)CCCC1.
What is the InChIKey of (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is GTRCMRDLVDZEKQ-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30NO2/c28-25(20-27(17-7-8-18-27)19-22-9-3-1-4-10-22)21-29-26-15-13-24(14-16-26)23-11-5-2-6-12-23/h1-6,9-16,25,28H,7-8,17-21H2/q+1/t25-/m1/s1.
What are the key properties of (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol?
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 388.53 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 51859235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).