methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate

C12H16FNO4 — CID 168594543

IUPACmethyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
SMILESCOC(=O)c1c(F)ccc(NCC(O)CO)c1C
InChIInChI=1S/C12H16FNO4/c1-7-10(14-5-8(16)6-15)4-3-9(13)11(7)12(17)18-2/h3-4,8,14-16H,5-6H2,1-2H3
InChIKeyXUMMGMWFPCETKG-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.69
Rot. Bonds5

About methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate

methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate (PubChem CID 168594543) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
PubChem CID168594543
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Namemethyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
SMILESCOC(=O)c1c(F)ccc(NCC(O)CO)c1C
InChIInChI=1S/C12H16FNO4/c1-7-10(14-5-8(16)6-15)4-3-9(13)11(7)12(17)18-2/h3-4,8,14-16H,5-6H2,1-2H3
InChIKeyXUMMGMWFPCETKG-UHFFFAOYSA-N
XLogP0.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate
CID 168594161
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510
methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate
CID 169359380
methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate
CID 168594828
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
methyl 6-fluoro-3-hydroxy-2-methylbenzoate
CID 131370787
2-(2,3-dihydroxypropylamino)-6-fluorobenzamide
CID 168593553
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109
3-(2-fluoro-5-methylsulfonylanilino)propane-1,2-diol
CID 168593347
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122093802
methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168557605

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate?
The IUPAC name of methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate (CID 168594543) is methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate is COC(=O)c1c(F)ccc(NCC(O)CO)c1C.
What is the InChIKey of methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate?
The InChIKey is XUMMGMWFPCETKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-7-10(14-5-8(16)6-15)4-3-9(13)11(7)12(17)18-2/h3-4,8,14-16H,5-6H2,1-2H3.
What are the key properties of methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate?
methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate has a molecular weight of 257.26 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate is sourced from PubChem (CID 168594543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).