5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one

C13H19NO4 — CID 131931995

IUPAC5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one
SMILESCOc1coc(CN(C)CC2CCOC2)cc1=O
InChIInChI=1S/C13H19NO4/c1-14(6-10-3-4-17-8-10)7-11-5-12(15)13(16-2)9-18-11/h5,9-10H,3-4,6-8H2,1-2H3
InChIKeyRHRPYDDLFJZHCQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.12
Rot. Bonds5

About 5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one

5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one (PubChem CID 131931995) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one.

Molecular Properties

Compound Name5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one
PubChem CID131931995
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one
SMILESCOc1coc(CN(C)CC2CCOC2)cc1=O
InChIInChI=1S/C13H19NO4/c1-14(6-10-3-4-17-8-10)7-11-5-12(15)13(16-2)9-18-11/h5,9-10H,3-4,6-8H2,1-2H3
InChIKeyRHRPYDDLFJZHCQ-UHFFFAOYSA-N
XLogP1.12
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one?
The IUPAC name of 5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one (CID 131931995) is 5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one.
What is the SMILES notation for 5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one?
The canonical SMILES for 5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one is COc1coc(CN(C)CC2CCOC2)cc1=O.
What is the InChIKey of 5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one?
The InChIKey is RHRPYDDLFJZHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-14(6-10-3-4-17-8-10)7-11-5-12(15)13(16-2)9-18-11/h5,9-10H,3-4,6-8H2,1-2H3.
What are the key properties of 5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one?
5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one has a molecular weight of 253.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[methyl(oxolan-3-ylmethyl)amino]methyl]pyran-4-one is sourced from PubChem (CID 131931995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).