2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol

C43H46N2O3 — CID 121225455

IUPAC2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol
SMILESCc1cc(C[C@@H]2CCCN2C(O)(c2ccccc2)c2ccccc2)c(O)c(C[C@@H]2CCCN2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H46N2O3/c1-32-28-33(30-39-24-14-26-44(39)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-40-25-15-27-45(40)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3/t39-,40-/m0/s1
InChIKeySQYBULWMQKFRPK-ZAQUEYBZSA-N
MW638.85 g/mol
LogP7.50
Rot. Bonds10

About 2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol

2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol (PubChem CID 121225455) has the molecular formula C43H46N2O3 and a molecular weight of 638.85 g/mol. Its IUPAC name is 2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol
PubChem CID121225455
Molecular FormulaC43H46N2O3
Molecular Weight638.85 g/mol
Exact Mass638.35
IUPAC Name2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol
SMILESCc1cc(C[C@@H]2CCCN2C(O)(c2ccccc2)c2ccccc2)c(O)c(C[C@@H]2CCCN2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C43H46N2O3/c1-32-28-33(30-39-24-14-26-44(39)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-40-25-15-27-45(40)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3/t39-,40-/m0/s1
InChIKeySQYBULWMQKFRPK-ZAQUEYBZSA-N
XLogP7.50
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc
CID 134991209
2-benzyl-1-tert-butylpyrrolidine
CID 44597926
2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 101203421
zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc
CID 166039687
4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol
CID 102270483
ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate
CID 110411236
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-2-ol
CID 113285351
2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 155921220
(1-butylazepan-4-yl)-diphenylmethanol
CID 21135914
1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-phenylpropan-2-ol
CID 79318601
2-[2-(1,1-diphenylethoxy)ethyl]-1-methylpyrrolidine
CID 69304203
[4-[(1-tert-butylpyrrolidin-2-yl)methyl]phenyl]methanol
CID 175185076

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol (CID 121225455) is 2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol is Cc1cc(C[C@@H]2CCCN2C(O)(c2ccccc2)c2ccccc2)c(O)c(C[C@@H]2CCCN2C(O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol?
The InChIKey is SQYBULWMQKFRPK-ZAQUEYBZSA-N. The full InChI is InChI=1S/C43H46N2O3/c1-32-28-33(30-39-24-14-26-44(39)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-40-25-15-27-45(40)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3/t39-,40-/m0/s1.
What are the key properties of 2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol?
2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol has a molecular weight of 638.85 g/mol, XLogP of 7.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol is sourced from PubChem (CID 121225455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).