[1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol

C14H20NO3+ — CID 54183180

IUPAC[1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol
SMILESOC[N+]1(CCc2ccc3c(c2)OCO3)CCCC1
InChIInChI=1S/C14H20NO3/c16-10-15(6-1-2-7-15)8-5-12-3-4-13-14(9-12)18-11-17-13/h3-4,9,16H,1-2,5-8,10-11H2/q+1
InChIKeyJBEGKURIBPUDRF-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.52
Rot. Bonds4

About [1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol

[1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol (PubChem CID 54183180) has the molecular formula C14H20NO3+ and a molecular weight of 250.32 g/mol. Its IUPAC name is [1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol.

Molecular Properties

Compound Name[1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol
PubChem CID54183180
Molecular FormulaC14H20NO3+
Molecular Weight250.32 g/mol
Exact Mass250.14
IUPAC Name[1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol
SMILESOC[N+]1(CCc2ccc3c(c2)OCO3)CCCC1
InChIInChI=1S/C14H20NO3/c16-10-15(6-1-2-7-15)8-5-12-3-4-13-14(9-12)18-11-17-13/h3-4,9,16H,1-2,5-8,10-11H2/q+1
InChIKeyJBEGKURIBPUDRF-UHFFFAOYSA-N
XLogP1.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.52
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

5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619202
3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide
CID 25117523
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
[1,3-benzodioxol-5-ylmethyl(methyl)amino]methanol
CID 115229115

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol?
The IUPAC name of [1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol (CID 54183180) is [1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol.
What is the SMILES notation for [1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol?
The canonical SMILES for [1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol is OC[N+]1(CCc2ccc3c(c2)OCO3)CCCC1.
What is the InChIKey of [1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol?
The InChIKey is JBEGKURIBPUDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO3/c16-10-15(6-1-2-7-15)8-5-12-3-4-13-14(9-12)18-11-17-13/h3-4,9,16H,1-2,5-8,10-11H2/q+1.
What are the key properties of [1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol?
[1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol has a molecular weight of 250.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-ium-1-yl]methanol is sourced from PubChem (CID 54183180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).