methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate

C12H16FNO5 — CID 168594828

IUPACmethyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(OC)c(NCC(O)CO)c1
InChIInChI=1S/C12H16FNO5/c1-18-11-9(13)3-7(12(17)19-2)4-10(11)14-5-8(16)6-15/h3-4,8,14-16H,5-6H2,1-2H3
InChIKeyDGHFXTVLZZPHLC-UHFFFAOYSA-N
MW273.26 g/mol
LogP0.39
Rot. Bonds6

About methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate

methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate (PubChem CID 168594828) has the molecular formula C12H16FNO5 and a molecular weight of 273.26 g/mol. Its IUPAC name is methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate
PubChem CID168594828
Molecular FormulaC12H16FNO5
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Namemethyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(OC)c(NCC(O)CO)c1
InChIInChI=1S/C12H16FNO5/c1-18-11-9(13)3-7(12(17)19-2)4-10(11)14-5-8(16)6-15/h3-4,8,14-16H,5-6H2,1-2H3
InChIKeyDGHFXTVLZZPHLC-UHFFFAOYSA-N
XLogP0.39
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate?
The IUPAC name of methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate (CID 168594828) is methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate?
The canonical SMILES for methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate is COC(=O)c1cc(F)c(OC)c(NCC(O)CO)c1.
What is the InChIKey of methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate?
The InChIKey is DGHFXTVLZZPHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5/c1-18-11-9(13)3-7(12(17)19-2)4-10(11)14-5-8(16)6-15/h3-4,8,14-16H,5-6H2,1-2H3.
What are the key properties of methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate?
methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate has a molecular weight of 273.26 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate is sourced from PubChem (CID 168594828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).