methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate

C13H22FNO6 — CID 91355447

IUPACmethyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
SMILESCCNCC1OC(O)(C(=O)OC)C(F)C(OC(C)=O)C1C
InChIInChI=1S/C13H22FNO6/c1-5-15-6-9-7(2)10(20-8(3)16)11(14)13(18,21-9)12(17)19-4/h7,9-11,15,18H,5-6H2,1-4H3
InChIKeyVWRRLGBPCZSRLJ-UHFFFAOYSA-N
MW307.32 g/mol
LogP-0.24
Rot. Bonds5

About methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate

methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate (PubChem CID 91355447) has the molecular formula C13H22FNO6 and a molecular weight of 307.32 g/mol. Its IUPAC name is methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
PubChem CID91355447
Molecular FormulaC13H22FNO6
Molecular Weight307.32 g/mol
Exact Mass307.14
IUPAC Namemethyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
SMILESCCNCC1OC(O)(C(=O)OC)C(F)C(OC(C)=O)C1C
InChIInChI=1S/C13H22FNO6/c1-5-15-6-9-7(2)10(20-8(3)16)11(14)13(18,21-9)12(17)19-4/h7,9-11,15,18H,5-6H2,1-4H3
InChIKeyVWRRLGBPCZSRLJ-UHFFFAOYSA-N
XLogP-0.24
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate (CID 91355447) is methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate is CCNCC1OC(O)(C(=O)OC)C(F)C(OC(C)=O)C1C.
What is the InChIKey of methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
The InChIKey is VWRRLGBPCZSRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO6/c1-5-15-6-9-7(2)10(20-8(3)16)11(14)13(18,21-9)12(17)19-4/h7,9-11,15,18H,5-6H2,1-4H3.
What are the key properties of methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate has a molecular weight of 307.32 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate is sourced from PubChem (CID 91355447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).