2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one

C12H17NO4 — CID 111858927

IUPAC2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one
SMILESCN(Cc1cc(=O)c(O)co1)CC(O)C1CC1
InChIInChI=1S/C12H17NO4/c1-13(6-11(15)8-2-3-8)5-9-4-10(14)12(16)7-17-9/h4,7-8,11,15-16H,2-3,5-6H2,1H3
InChIKeyMQCPHTHLYSZJRP-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.55
Rot. Bonds5

About 2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one

2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one (PubChem CID 111858927) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one
PubChem CID111858927
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one
SMILESCN(Cc1cc(=O)c(O)co1)CC(O)C1CC1
InChIInChI=1S/C12H17NO4/c1-13(6-11(15)8-2-3-8)5-9-4-10(14)12(16)7-17-9/h4,7-8,11,15-16H,2-3,5-6H2,1H3
InChIKeyMQCPHTHLYSZJRP-UHFFFAOYSA-N
XLogP0.55
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one (CID 111858927) is 2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one is CN(Cc1cc(=O)c(O)co1)CC(O)C1CC1.
What is the InChIKey of 2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one?
The InChIKey is MQCPHTHLYSZJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-13(6-11(15)8-2-3-8)5-9-4-10(14)12(16)7-17-9/h4,7-8,11,15-16H,2-3,5-6H2,1H3.
What are the key properties of 2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one?
2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one has a molecular weight of 239.27 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 111858927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).