3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid

C11H12FNO5 — CID 171899448

IUPAC3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid
SMILESNC(=O)CC(O)C(O)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C11H12FNO5/c12-7-2-5(1-6(3-7)11(17)18)10(16)8(14)4-9(13)15/h1-3,8,10,14,16H,4H2,(H2,13,15)(H,17,18)
InChIKeyBBFOBOASZAHANG-UHFFFAOYSA-N
MW257.22 g/mol
LogP-0.21
Rot. Bonds5

About 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid

3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid (PubChem CID 171899448) has the molecular formula C11H12FNO5 and a molecular weight of 257.22 g/mol. Its IUPAC name is 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid
PubChem CID171899448
Molecular FormulaC11H12FNO5
Molecular Weight257.22 g/mol
Exact Mass257.07
IUPAC Name3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid
SMILESNC(=O)CC(O)C(O)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C11H12FNO5/c12-7-2-5(1-6(3-7)11(17)18)10(16)8(14)4-9(13)15/h1-3,8,10,14,16H,4H2,(H2,13,15)(H,17,18)
InChIKeyBBFOBOASZAHANG-UHFFFAOYSA-N
XLogP-0.21
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-bromo-5-fluorophenyl)-3,4-dihydroxybutanamide
CID 171900262
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
3-(1,2-diaminoethyl)-5-fluorobenzoic acid
CID 77130837
4-[3-amino-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171899827
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid
CID 171900114
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818309
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid
CID 171900112
5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
CID 170820725
4-(4-amino-3,5-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899224
3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171898518

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid?
The IUPAC name of 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid (CID 171899448) is 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid is NC(=O)CC(O)C(O)c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid?
The InChIKey is BBFOBOASZAHANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5/c12-7-2-5(1-6(3-7)11(17)18)10(16)8(14)4-9(13)15/h1-3,8,10,14,16H,4H2,(H2,13,15)(H,17,18).
What are the key properties of 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid?
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid has a molecular weight of 257.22 g/mol, XLogP of -0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid is sourced from PubChem (CID 171899448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).