2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine

C13H16FNO3 — CID 117385517

IUPAC2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine
SMILESCOc1cc2c(c(CC3CCCN3)c1F)OCO2
InChIInChI=1S/C13H16FNO3/c1-16-10-6-11-13(18-7-17-11)9(12(10)14)5-8-3-2-4-15-8/h6,8,15H,2-5,7H2,1H3
InChIKeySDXYXAVDJHZEEM-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.86
Rot. Bonds3

About 2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine

2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine (PubChem CID 117385517) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine
PubChem CID117385517
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine
SMILESCOc1cc2c(c(CC3CCCN3)c1F)OCO2
InChIInChI=1S/C13H16FNO3/c1-16-10-6-11-13(18-7-17-11)9(12(10)14)5-8-3-2-4-15-8/h6,8,15H,2-5,7H2,1H3
InChIKeySDXYXAVDJHZEEM-UHFFFAOYSA-N
XLogP1.86
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolidine
CID 117396171
(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methanol
CID 117289027
2-[(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117397554
6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117385518
2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063
2-[(2,5-difluoro-3-methoxyphenyl)methyl]piperidine
CID 117355169
2-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 117465016
4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385663
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926
2-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117413167
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 113441439
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine (CID 117385517) is 2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine is COc1cc2c(c(CC3CCCN3)c1F)OCO2.
What is the InChIKey of 2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine?
The InChIKey is SDXYXAVDJHZEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-16-10-6-11-13(18-7-17-11)9(12(10)14)5-8-3-2-4-15-8/h6,8,15H,2-5,7H2,1H3.
What are the key properties of 2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine?
2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine has a molecular weight of 253.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine is sourced from PubChem (CID 117385517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).