[1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine

C14H20N2O4S — CID 117497691

IUPAC[1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccc2c(c1S(C)(=O)=O)OCO2
InChIInChI=1S/C14H20N2O4S/c1-16-7-9(6-15)5-11(16)10-3-4-12-13(20-8-19-12)14(10)21(2,17)18/h3-4,9,11H,5-8,15H2,1-2H3
InChIKeyUVJQWGKOUHGDKY-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.77
Rot. Bonds3

About [1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine

[1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine (PubChem CID 117497691) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is [1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine
PubChem CID117497691
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name[1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccc2c(c1S(C)(=O)=O)OCO2
InChIInChI=1S/C14H20N2O4S/c1-16-7-9(6-15)5-11(16)10-3-4-12-13(20-8-19-12)14(10)21(2,17)18/h3-4,9,11H,5-8,15H2,1-2H3
InChIKeyUVJQWGKOUHGDKY-UHFFFAOYSA-N
XLogP0.77
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117425247
[5-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-4-yl]-1-methylpyrrolidin-3-yl]methanamine
CID 117474987
[5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117383851
[1-methyl-5-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine
CID 117374150
[5-(2-chloro-6-methylsulfonylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117487635
7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 117477965
7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-fluoro-1,3-benzodioxol-5-ol
CID 117424339
[5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117454617
[5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrrolidin-3-yl]methanamine
CID 117472234
1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117396524
5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one
CID 117407683
3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117430859

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine (CID 117497691) is [1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1ccc2c(c1S(C)(=O)=O)OCO2.
What is the InChIKey of [1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine?
The InChIKey is UVJQWGKOUHGDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-16-7-9(6-15)5-11(16)10-3-4-12-13(20-8-19-12)14(10)21(2,17)18/h3-4,9,11H,5-8,15H2,1-2H3.
What are the key properties of [1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine?
[1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine has a molecular weight of 312.39 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(4-methylsulfonyl-1,3-benzodioxol-5-yl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117497691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).