2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine

C14H19NO3 — CID 117376091

IUPAC2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine
SMILESCOCc1c(C2(C)CCCN2)ccc2c1OCO2
InChIInChI=1S/C14H19NO3/c1-14(6-3-7-15-14)11-4-5-12-13(18-9-17-12)10(11)8-16-2/h4-5,15H,3,6-9H2,1-2H3
InChIKeyZRTGSRSTHQYWLB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.16
Rot. Bonds3

About 2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine

2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine (PubChem CID 117376091) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine.

Molecular Properties

Compound Name2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine
PubChem CID117376091
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine
SMILESCOCc1c(C2(C)CCCN2)ccc2c1OCO2
InChIInChI=1S/C14H19NO3/c1-14(6-3-7-15-14)11-4-5-12-13(18-9-17-12)10(11)8-16-2/h4-5,15H,3,6-9H2,1-2H3
InChIKeyZRTGSRSTHQYWLB-UHFFFAOYSA-N
XLogP2.16
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,4-difluoro-3-(methoxymethyl)phenyl]-2-methylpyrrolidine
CID 117355185
2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine
CID 117351983
2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117456976
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine
CID 117387306
2-[5-chloro-2-(methoxymethyl)phenyl]-2-methylpyrrolidine
CID 117352130
2-[2-fluoro-3-(methoxymethyl)phenyl]-2-methylpyrrolidine
CID 117320154
2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423010
2-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423009
1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanamine
CID 117298689
2-methyl-2-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117312549
2-[2-(fluoromethyl)-3-methoxyphenyl]-2-methylpyrrolidine
CID 117320275
2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone
CID 117319352

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine?
The IUPAC name of 2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine (CID 117376091) is 2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine.
What is the SMILES notation for 2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine?
The canonical SMILES for 2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine is COCc1c(C2(C)CCCN2)ccc2c1OCO2.
What is the InChIKey of 2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine?
The InChIKey is ZRTGSRSTHQYWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(6-3-7-15-14)11-4-5-12-13(18-9-17-12)10(11)8-16-2/h4-5,15H,3,6-9H2,1-2H3.
What are the key properties of 2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine?
2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine has a molecular weight of 249.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]-2-methylpyrrolidine is sourced from PubChem (CID 117376091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).