bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol

C26H37NO — CID 134842589

IUPACbis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol
SMILESCN1CCC[C@H]1C(O)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H37NO/c1-24(2,3)19-10-14-21(15-11-19)26(28,23-9-8-18-27(23)7)22-16-12-20(13-17-22)25(4,5)6/h10-17,23,28H,8-9,18H2,1-7H3/t23-/m0/s1
InChIKeyNYZOYWGUWYSSOI-QHCPKHFHSA-N
MW379.59 g/mol
LogP5.61
Rot. Bonds3

About bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol

bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 134842589) has the molecular formula C26H37NO and a molecular weight of 379.59 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol
PubChem CID134842589
Molecular FormulaC26H37NO
Molecular Weight379.59 g/mol
Exact Mass379.29
IUPAC Namebis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol
SMILESCN1CCC[C@H]1C(O)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H37NO/c1-24(2,3)19-10-14-21(15-11-19)26(28,23-9-8-18-27(23)7)22-16-12-20(13-17-22)25(4,5)6/h10-17,23,28H,8-9,18H2,1-7H3/t23-/m0/s1
InChIKeyNYZOYWGUWYSSOI-QHCPKHFHSA-N
XLogP5.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Diphenylprolinol
CID 204386
2-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol
CID 66875589
2-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-diphenylethanol bromide
CID 69058945
4-(2-Methyl-pyrrolidin-1-yl)-1,1-diphenyl-but-2-yn-1-ol
CID 16682316
Pyrrolidinium, 1-(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-1-methyl-, chloride (1:1)
CID 72169
(1-Methylpyrrolidin-2-yl)-diphenylmethanol
CID 204388
2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (S)-
CID 2724899
1-(4-methylphenyl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
CID 658259
5-Diethylamino-1,1-diphenyl-pentan-1-ol
CID 4598397
2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, hydrochloride
CID 204385
[1-(2,2-Dimethylpropanoyl)-2-pyrrolidinyl](diphenyl)methanol
CID 6544420
(1R,3S,5R)-3-(4-methylphenyl)-5-phenyl-7-azatricyclo[5.3.0.04,8]decan-5-ol
CID 10245407

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol?
The IUPAC name of bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol (CID 134842589) is bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol is CN1CCC[C@H]1C(O)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol?
The InChIKey is NYZOYWGUWYSSOI-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H37NO/c1-24(2,3)19-10-14-21(15-11-19)26(28,23-9-8-18-27(23)7)22-16-12-20(13-17-22)25(4,5)6/h10-17,23,28H,8-9,18H2,1-7H3/t23-/m0/s1.
What are the key properties of bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol?
bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 379.59 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-[(2S)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 134842589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).