[(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol

C14H22NO2+ — CID 163715684

IUPAC[(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol
SMILESCCO[C@@H]1C[C@H](CO)[NH+](Cc2ccccc2)C1
InChIInChI=1S/C14H21NO2/c1-2-17-14-8-13(11-16)15(10-14)9-12-6-4-3-5-7-12/h3-7,13-14,16H,2,8-11H2,1H3/p+1/t13-,14-/m1/s1
InChIKeyKNDFSRNKGXJFGN-ZIAGYGMSSA-O
MW236.34 g/mol
LogP0.24
Rot. Bonds5

About [(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol

[(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol (PubChem CID 163715684) has the molecular formula C14H22NO2+ and a molecular weight of 236.34 g/mol. Its IUPAC name is [(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol
PubChem CID163715684
Molecular FormulaC14H22NO2+
Molecular Weight236.34 g/mol
Exact Mass236.16
IUPAC Name[(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol
SMILESCCO[C@@H]1C[C@H](CO)[NH+](Cc2ccccc2)C1
InChIInChI=1S/C14H21NO2/c1-2-17-14-8-13(11-16)15(10-14)9-12-6-4-3-5-7-12/h3-7,13-14,16H,2,8-11H2,1H3/p+1/t13-,14-/m1/s1
InChIKeyKNDFSRNKGXJFGN-ZIAGYGMSSA-O
XLogP0.24
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 103164095
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
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CID 107861181
[(1S,2R)-2-ethoxycyclopropyl]-diphenylmethanol
CID 125473550
(NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7351141
(2S)-2-[(3-ethoxy-2-methoxycyclobutyl)amino]-3-phenylpropan-1-ol
CID 107862441
[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol
CID 11435445
1-benzylazetidin-1-ium-3-ol chloride
CID 11458298
(3-benzyl-3-azabicyclo[3.1.0]hexan-2-yl)methanol;ethanol
CID 67789671
ethoxymethylbenzene;oxiran-2-ylmethanol
CID 174298824
1-(3-ethoxycyclobutyl)-3-phenylthiourea
CID 105414637
[3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol
CID 67878928

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol?
The IUPAC name of [(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol (CID 163715684) is [(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol.
What is the SMILES notation for [(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol?
The canonical SMILES for [(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol is CCO[C@@H]1C[C@H](CO)[NH+](Cc2ccccc2)C1.
What is the InChIKey of [(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol?
The InChIKey is KNDFSRNKGXJFGN-ZIAGYGMSSA-O. The full InChI is InChI=1S/C14H21NO2/c1-2-17-14-8-13(11-16)15(10-14)9-12-6-4-3-5-7-12/h3-7,13-14,16H,2,8-11H2,1H3/p+1/t13-,14-/m1/s1.
What are the key properties of [(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol?
[(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol has a molecular weight of 236.34 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-benzyl-4-ethoxypyrrolidin-1-ium-2-yl]methanol is sourced from PubChem (CID 163715684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).