2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one

C13H20N2O3 — CID 120773129

IUPAC2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CCC(C)(CN)C2)cc1=O
InChIInChI=1S/C13H20N2O3/c1-13(8-14)3-4-15(9-13)6-10-5-11(16)12(17-2)7-18-10/h5,7H,3-4,6,8-9,14H2,1-2H3
InChIKeySWFJVHRIJGNGPO-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.82
Rot. Bonds4

About 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one

2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one (PubChem CID 120773129) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
PubChem CID120773129
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCOc1coc(CN2CCC(C)(CN)C2)cc1=O
InChIInChI=1S/C13H20N2O3/c1-13(8-14)3-4-15(9-13)6-10-5-11(16)12(17-2)7-18-10/h5,7H,3-4,6,8-9,14H2,1-2H3
InChIKeySWFJVHRIJGNGPO-UHFFFAOYSA-N
XLogP0.82
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Ethoxy-2-(pyrrolidin-1-ylmethyl)pyran-4-one
CID 58662221
5-Hydroxy-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyran-4-one
CID 55169048
2-[[3-(Aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one
CID 62063782
2-[[(3-Amino-2,2-dimethylpropyl)-methylamino]methyl]-5-hydroxypyran-4-one
CID 79653380
2-[[(3-Amino-2,2-dimethylpropyl)-propylamino]methyl]-5-hydroxypyran-4-one
CID 79661672
2-[[(3-Amino-2,2-dimethylpropyl)-ethylamino]methyl]-5-hydroxypyran-4-one
CID 79668457
2-(Aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 82064049
2-[[3-(Aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride
CID 120773128
2-(2,8-diazaspiro[4.5]dec-2-ylmethyl)-5-methoxy-4H-pyran-4-one dihydrochloride
CID 131926104
2-(2,8-Diazaspiro[4.5]decan-2-ylmethyl)-5-methoxypyran-4-one;dihydrochloride
CID 154908349

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one (CID 120773129) is 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one is COc1coc(CN2CCC(C)(CN)C2)cc1=O.
What is the InChIKey of 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
The InChIKey is SWFJVHRIJGNGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(8-14)3-4-15(9-13)6-10-5-11(16)12(17-2)7-18-10/h5,7H,3-4,6,8-9,14H2,1-2H3.
What are the key properties of 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one has a molecular weight of 252.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one is sourced from PubChem (CID 120773129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).