[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium

C21H29ClN2O2+2 — CID 2561378

IUPAC[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH2+][C@@H]1CC[NH+](Cc2ccccc2)C1)COCc1ccccc1Cl
InChIInChI=1S/C21H27ClN2O2/c22-21-9-5-4-8-18(21)15-26-16-20(25)12-23-19-10-11-24(14-19)13-17-6-2-1-3-7-17/h1-9,19-20,23,25H,10-16H2/p+2/t19-,20+/m1/s1
InChIKeyMUEYAUWEPNBHHO-UXHICEINSA-P
MW376.93 g/mol
LogP0.64
Rot. Bonds9

About [(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium

[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium (PubChem CID 2561378) has the molecular formula C21H29ClN2O2+2 and a molecular weight of 376.93 g/mol. Its IUPAC name is [(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
PubChem CID2561378
Molecular FormulaC21H29ClN2O2+2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH2+][C@@H]1CC[NH+](Cc2ccccc2)C1)COCc1ccccc1Cl
InChIInChI=1S/C21H27ClN2O2/c22-21-9-5-4-8-18(21)15-26-16-20(25)12-23-19-10-11-24(14-19)13-17-6-2-1-3-7-17/h1-9,19-20,23,25H,10-16H2/p+2/t19-,20+/m1/s1
InChIKeyMUEYAUWEPNBHHO-UXHICEINSA-P
XLogP0.64
TPSA50.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium with MolForge

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Related Compounds

[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium
CID 2561565
(2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2124096
(1-benzylpiperidin-1-ium-4-yl)-[(2R)-2-hydroxyhexyl]azanium
CID 7100266
1-[(2-chlorophenyl)methoxy]-3-(cyclopropylamino)propan-2-ol
CID 43090643
(1-benzylpiperidin-1-ium-4-yl)-[3-(cyclohexylmethoxy)-2-hydroxypropyl]azanium;bis((E)-4-hydroxy-4-oxobut-2-enoate)
CID 110182188
[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
CID 2502555
2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]azanium
CID 7859082
1-[(2-chlorophenyl)methoxy]-3-(cyclopentylamino)propan-2-ol;oxalic acid
CID 126456729
[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium
CID 2118261
(1-benzylpiperidin-1-ium-4-yl)-[(2-pyrrolidin-1-ylphenyl)methyl]azanium
CID 7778195
[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium
CID 7830770
(2R)-1-(1-adamantylamino)-3-[(2-chlorophenyl)methoxy]propan-2-ol
CID 7984944

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium?
The IUPAC name of [(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium (CID 2561378) is [(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium.
What is the SMILES notation for [(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium?
The canonical SMILES for [(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium is O[C@@H](C[NH2+][C@@H]1CC[NH+](Cc2ccccc2)C1)COCc1ccccc1Cl.
What is the InChIKey of [(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium?
The InChIKey is MUEYAUWEPNBHHO-UXHICEINSA-P. The full InChI is InChI=1S/C21H27ClN2O2/c22-21-9-5-4-8-18(21)15-26-16-20(25)12-23-19-10-11-24(14-19)13-17-6-2-1-3-7-17/h1-9,19-20,23,25H,10-16H2/p+2/t19-,20+/m1/s1.
What are the key properties of [(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium?
[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium has a molecular weight of 376.93 g/mol, XLogP of 0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-benzylpyrrolidin-1-ium-3-yl]-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]azanium is sourced from PubChem (CID 2561378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).