2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one

C11H16N2O3 — CID 62063782

IUPAC2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one
SMILESNCC1CCN(Cc2cc(=O)c(O)co2)C1
InChIInChI=1S/C11H16N2O3/c12-4-8-1-2-13(5-8)6-9-3-10(14)11(15)7-16-9/h3,7-8,15H,1-2,4-6,12H2
InChIKeyKQEVUXOMYBQODI-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.13
Rot. Bonds3

About 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one

2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one (PubChem CID 62063782) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one
PubChem CID62063782
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one
SMILESNCC1CCN(Cc2cc(=O)c(O)co2)C1
InChIInChI=1S/C11H16N2O3/c12-4-8-1-2-13(5-8)6-9-3-10(14)11(15)7-16-9/h3,7-8,15H,1-2,4-6,12H2
InChIKeyKQEVUXOMYBQODI-UHFFFAOYSA-N
XLogP0.13
TPSA79.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one (CID 62063782) is 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one is NCC1CCN(Cc2cc(=O)c(O)co2)C1.
What is the InChIKey of 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one?
The InChIKey is KQEVUXOMYBQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c12-4-8-1-2-13(5-8)6-9-3-10(14)11(15)7-16-9/h3,7-8,15H,1-2,4-6,12H2.
What are the key properties of 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one?
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one has a molecular weight of 224.26 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 62063782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).