methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate

C12H16FNO4 — CID 171881807

IUPACmethyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(C(O)C(O)CCN)c1
InChIInChI=1S/C12H16FNO4/c1-18-12(17)7-2-3-9(13)8(6-7)11(16)10(15)4-5-14/h2-3,6,10-11,15-16H,4-5,14H2,1H3
InChIKeyWEQNENVJCQIGRB-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.36
Rot. Bonds5

About methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate

methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate (PubChem CID 171881807) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
PubChem CID171881807
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Namemethyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(C(O)C(O)CCN)c1
InChIInChI=1S/C12H16FNO4/c1-18-12(17)7-2-3-9(13)8(6-7)11(16)10(15)4-5-14/h2-3,6,10-11,15-16H,4-5,14H2,1H3
InChIKeyWEQNENVJCQIGRB-UHFFFAOYSA-N
XLogP0.36
TPSA92.78 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 ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
methyl 6-amino-5-(4-amino-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171881890
3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid
CID 170824508
1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
CID 170828348
methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate
CID 170834723
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
2-amino-1-(3-fluoro-4-methylphenyl)ethanone;methyl 3-fluoro-4-methylbenzoate
CID 160772754
methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
CID 171893160
ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
CID 171882262
methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
CID 171862640

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate?
The IUPAC name of methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate (CID 171881807) is methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate.
What is the SMILES notation for methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate?
The canonical SMILES for methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate is COC(=O)c1ccc(F)c(C(O)C(O)CCN)c1.
What is the InChIKey of methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate?
The InChIKey is WEQNENVJCQIGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-18-12(17)7-2-3-9(13)8(6-7)11(16)10(15)4-5-14/h2-3,6,10-11,15-16H,4-5,14H2,1H3.
What are the key properties of methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate?
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate has a molecular weight of 257.26 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate is sourced from PubChem (CID 171881807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).