[(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate

C16H20FNO7 — CID 121351554

IUPAC[(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate
SMILESCCOC(=O)N(C[C@@H](O)COC(C)=O)c1ccc(OC(C)=O)c(F)c1
InChIInChI=1S/C16H20FNO7/c1-4-23-16(22)18(8-13(21)9-24-10(2)19)12-5-6-15(14(17)7-12)25-11(3)20/h5-7,13,21H,4,8-9H2,1-3H3/t13-/m1/s1
InChIKeyLTZHCHOCRNAYAL-CYBMUJFWSA-N
MW357.33 g/mol
LogP1.64
Rot. Bonds7

About [(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate

[(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate (PubChem CID 121351554) has the molecular formula C16H20FNO7 and a molecular weight of 357.33 g/mol. Its IUPAC name is [(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate.

Molecular Properties

Compound Name[(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate
PubChem CID121351554
Molecular FormulaC16H20FNO7
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name[(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate
SMILESCCOC(=O)N(C[C@@H](O)COC(C)=O)c1ccc(OC(C)=O)c(F)c1
InChIInChI=1S/C16H20FNO7/c1-4-23-16(22)18(8-13(21)9-24-10(2)19)12-5-6-15(14(17)7-12)25-11(3)20/h5-7,13,21H,4,8-9H2,1-3H3/t13-/m1/s1
InChIKeyLTZHCHOCRNAYAL-CYBMUJFWSA-N
XLogP1.64
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate?
The IUPAC name of [(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate (CID 121351554) is [(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate.
What is the SMILES notation for [(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate?
The canonical SMILES for [(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate is CCOC(=O)N(C[C@@H](O)COC(C)=O)c1ccc(OC(C)=O)c(F)c1.
What is the InChIKey of [(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate?
The InChIKey is LTZHCHOCRNAYAL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20FNO7/c1-4-23-16(22)18(8-13(21)9-24-10(2)19)12-5-6-15(14(17)7-12)25-11(3)20/h5-7,13,21H,4,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate?
[(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate has a molecular weight of 357.33 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-acetyloxy-N-ethoxycarbonyl-3-fluoroanilino)-2-hydroxypropyl] acetate is sourced from PubChem (CID 121351554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).