methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate

C13H21F2NO5 — CID 91281118

IUPACmethyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate
SMILESCCNCC1OC(F)(C(=O)OC)C(F)C(OC(C)=O)C1C
InChIInChI=1S/C13H21F2NO5/c1-5-16-6-9-7(2)10(20-8(3)17)11(14)13(15,21-9)12(18)19-4/h7,9-11,16H,5-6H2,1-4H3
InChIKeyPRCPJCRCTWYCNR-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.74
Rot. Bonds5

About methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate

methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate (PubChem CID 91281118) has the molecular formula C13H21F2NO5 and a molecular weight of 309.31 g/mol. Its IUPAC name is methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate
PubChem CID91281118
Molecular FormulaC13H21F2NO5
Molecular Weight309.31 g/mol
Exact Mass309.14
IUPAC Namemethyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate
SMILESCCNCC1OC(F)(C(=O)OC)C(F)C(OC(C)=O)C1C
InChIInChI=1S/C13H21F2NO5/c1-5-16-6-9-7(2)10(20-8(3)17)11(14)13(15,21-9)12(18)19-4/h7,9-11,16H,5-6H2,1-4H3
InChIKeyPRCPJCRCTWYCNR-UHFFFAOYSA-N
XLogP0.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate (CID 91281118) is methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate is CCNCC1OC(F)(C(=O)OC)C(F)C(OC(C)=O)C1C.
What is the InChIKey of methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate?
The InChIKey is PRCPJCRCTWYCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO5/c1-5-16-6-9-7(2)10(20-8(3)17)11(14)13(15,21-9)12(18)19-4/h7,9-11,16H,5-6H2,1-4H3.
What are the key properties of methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate?
methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate has a molecular weight of 309.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate is sourced from PubChem (CID 91281118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).