[(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol

C21H28NO+ — CID 7013704

IUPAC[(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol
SMILESCCCC[NH+]1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NO/c1-2-3-16-22-17-10-15-20(22)21(23,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,23H,2-3,10,15-17H2,1H3/p+1/t20-/m0/s1
InChIKeyPFQSSMKHKLCPPA-FQEVSTJZSA-O
MW310.46 g/mol
LogP2.77
Rot. Bonds6

About [(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol

[(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol (PubChem CID 7013704) has the molecular formula C21H28NO+ and a molecular weight of 310.46 g/mol. Its IUPAC name is [(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol
PubChem CID7013704
Molecular FormulaC21H28NO+
Molecular Weight310.46 g/mol
Exact Mass310.22
IUPAC Name[(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol
SMILESCCCC[NH+]1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NO/c1-2-3-16-22-17-10-15-20(22)21(23,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,23H,2-3,10,15-17H2,1H3/p+1/t20-/m0/s1
InChIKeyPFQSSMKHKLCPPA-FQEVSTJZSA-O
XLogP2.77
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-2-ethylpyrrolidin-1-ium fluoride
CID 171570086
(1-butylazepan-4-yl)-diphenylmethanol
CID 21135914
4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol
CID 4034233
2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butyl]phenyl]-2-methylpropanoic acid;nonadecane
CID 159665113
1-cyclopentyl-2-phenylpentan-2-ol
CID 65147061
2-cyclohexyl-1,1-diphenylethanol
CID 177391647
(1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 146077710
tert-butylbenzene;hexane
CID 175254424
2-[[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]methyl]phenol
CID 6966373
(2S)-1-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2-trimethylsilylhexan-1-one
CID 132541746
2-[(2S,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-2-yl]-1,1-diphenylethanol
CID 23245268
4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
CID 44659605

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol?
The IUPAC name of [(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol (CID 7013704) is [(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol.
What is the SMILES notation for [(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol?
The canonical SMILES for [(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol is CCCC[NH+]1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol?
The InChIKey is PFQSSMKHKLCPPA-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H27NO/c1-2-3-16-22-17-10-15-20(22)21(23,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,23H,2-3,10,15-17H2,1H3/p+1/t20-/m0/s1.
What are the key properties of [(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol?
[(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol has a molecular weight of 310.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol is sourced from PubChem (CID 7013704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).