[5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C14H22N2O6 — CID 71130923

IUPAC[5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCNCCC(=O)NC1C=C(OC(C)=O)C(COC(C)=O)OC1
InChIInChI=1S/C14H22N2O6/c1-9(17)20-8-13-12(22-10(2)18)6-11(7-21-13)16-14(19)4-5-15-3/h6,11,13,15H,4-5,7-8H2,1-3H3,(H,16,19)
InChIKeyAXTLKLHDHMEVOI-UHFFFAOYSA-N
MW314.34 g/mol
LogP-0.51
Rot. Bonds7

About [5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 71130923) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is [5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID71130923
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Name[5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCNCCC(=O)NC1C=C(OC(C)=O)C(COC(C)=O)OC1
InChIInChI=1S/C14H22N2O6/c1-9(17)20-8-13-12(22-10(2)18)6-11(7-21-13)16-14(19)4-5-15-3/h6,11,13,15H,4-5,7-8H2,1-3H3,(H,16,19)
InChIKeyAXTLKLHDHMEVOI-UHFFFAOYSA-N
XLogP-0.51
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 71130923) is [5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CNCCC(=O)NC1C=C(OC(C)=O)C(COC(C)=O)OC1.
What is the InChIKey of [5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is AXTLKLHDHMEVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-9(17)20-8-13-12(22-10(2)18)6-11(7-21-13)16-14(19)4-5-15-3/h6,11,13,15H,4-5,7-8H2,1-3H3,(H,16,19).
What are the key properties of [5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 314.34 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-3-[3-(methylamino)propanoylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 71130923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).