(2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol

C33H36NO3+ — CID 11214716

IUPAC(2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol
SMILESCOc1ccc(C[C@@H]2[C@H](O)[C@@H](OCc3ccccc3)C[N+]2(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C33H36NO3/c1-36-30-19-17-26(18-20-30)21-31-33(35)32(37-25-29-15-9-4-10-16-29)24-34(31,22-27-11-5-2-6-12-27)23-28-13-7-3-8-14-28/h2-20,31-33,35H,21-25H2,1H3/q+1/t31-,32+,33+/m1/s1
InChIKeyVDTWJTNPZIKWOW-CEUYOYMZSA-N
MW494.66 g/mol
LogP5.78
Rot. Bonds10

About (2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol

(2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol (PubChem CID 11214716) has the molecular formula C33H36NO3+ and a molecular weight of 494.66 g/mol. Its IUPAC name is (2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol
PubChem CID11214716
Molecular FormulaC33H36NO3+
Molecular Weight494.66 g/mol
Exact Mass494.27
IUPAC Name(2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol
SMILESCOc1ccc(C[C@@H]2[C@H](O)[C@@H](OCc3ccccc3)C[N+]2(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C33H36NO3/c1-36-30-19-17-26(18-20-30)21-31-33(35)32(37-25-29-15-9-4-10-16-29)24-34(31,22-27-11-5-2-6-12-27)23-28-13-7-3-8-14-28/h2-20,31-33,35H,21-25H2,1H3/q+1/t31-,32+,33+/m1/s1
InChIKeyVDTWJTNPZIKWOW-CEUYOYMZSA-N
XLogP5.78
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis({[4-(hydroxymethyl)phenyl]methyl})-4,7-bis[(4-methoxyphenyl)methyl]-1,3-diazepan-2-one
CID 462356
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis((4-methoxyphenyl)methyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CID 455166
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[(4-methoxyphenyl)methyl]-1,3-diazepan-2-one
CID 462330
(4R,5S,6S,7R)-1,3-Dibenzyl-5,6-dihydroxy-4,7-bis[4-(2-hydroxyethoxy)benzyl]-1,3-diazepan-2-one
CID 469628
(2R)-3-[(2R,6S)-2,6-bis[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]propane-1,2-diol
CID 49778923
(R)-2-((3,3-diphenylallyl)(1-(4-methoxyphenyl)ethyl)amino)ethanol
CID 155689931
1-(cyclohexylamino)-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol
CID 162638989
(4S,5S)-2,7-bis[[2-(4-methoxyphenyl)phenyl]methyl]-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol
CID 3013784
1-[4-(Diphenylmethyl)-1-piperazinyl]-3-phenoxy-2-propanol
CID 2945890
2-[[Cyclohexyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]phenol
CID 4832187
2-[[Cyclohexyl-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]methyl]phenol
CID 4832194
1-[(3-Methoxyphenyl)methyl-methylamino]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 4852481

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol?
The IUPAC name of (2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol (CID 11214716) is (2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol.
What is the SMILES notation for (2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol?
The canonical SMILES for (2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol is COc1ccc(C[C@@H]2[C@H](O)[C@@H](OCc3ccccc3)C[N+]2(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol?
The InChIKey is VDTWJTNPZIKWOW-CEUYOYMZSA-N. The full InChI is InChI=1S/C33H36NO3/c1-36-30-19-17-26(18-20-30)21-31-33(35)32(37-25-29-15-9-4-10-16-29)24-34(31,22-27-11-5-2-6-12-27)23-28-13-7-3-8-14-28/h2-20,31-33,35H,21-25H2,1H3/q+1/t31-,32+,33+/m1/s1.
What are the key properties of (2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol?
(2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol has a molecular weight of 494.66 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1,1-dibenzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-1-ium-3-ol is sourced from PubChem (CID 11214716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).