1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine

C13H17NO3 — CID 139709494

IUPAC1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine
SMILESCCOC1CCN(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H17NO3/c1-2-15-11-5-6-14(8-11)10-3-4-12-13(7-10)17-9-16-12/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyCXGWNPJVEKBCQL-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.03
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine

1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine (PubChem CID 139709494) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine
PubChem CID139709494
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine
SMILESCCOC1CCN(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H17NO3/c1-2-15-11-5-6-14(8-11)10-3-4-12-13(7-10)17-9-16-12/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyCXGWNPJVEKBCQL-UHFFFAOYSA-N
XLogP2.03
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)piperidin-3-ol
CID 117012804
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64924040
(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
CID 82038534
1-(1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64945495
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
4-(4-ethoxypiperidin-1-yl)benzene-1,2-diamine
CID 106750486
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]-[(3R)-3-ethoxypyrrolidin-1-yl]methanone
CID 166284139
2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid
CID 83981792
5-(4-ethoxypiperidin-1-yl)-2-methylaniline
CID 62911119
2-[2-amino-5-(3-ethoxypiperidin-1-yl)phenyl]acetonitrile
CID 102624103

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine (CID 139709494) is 1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine is CCOC1CCN(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine?
The InChIKey is CXGWNPJVEKBCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-15-11-5-6-14(8-11)10-3-4-12-13(7-10)17-9-16-12/h3-4,7,11H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine?
1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine has a molecular weight of 235.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine is sourced from PubChem (CID 139709494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).