1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine

C14H19NO2 — CID 46889842

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO2/c1-14(2)6-3-7-15(14)9-11-4-5-12-13(8-11)17-10-16-12/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyMGLAVOWIBYVMLI-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.79
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine

1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine (PubChem CID 46889842) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine
PubChem CID46889842
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO2/c1-14(2)6-3-7-15(14)9-11-4-5-12-13(8-11)17-10-16-12/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyMGLAVOWIBYVMLI-UHFFFAOYSA-N
XLogP2.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine (CID 46889842) is 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine is CC1(C)CCCN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine?
The InChIKey is MGLAVOWIBYVMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2)6-3-7-15(14)9-11-4-5-12-13(8-11)17-10-16-12/h4-5,8H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine?
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine has a molecular weight of 233.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine is sourced from PubChem (CID 46889842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).