methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride

C12H16ClFN2O3 — CID 119278007

IUPACmethyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)c(NC(=O)CCCN)c1.Cl
InChIInChI=1S/C12H15FN2O3.ClH/c1-18-12(17)8-4-5-9(13)10(7-8)15-11(16)3-2-6-14;/h4-5,7H,2-3,6,14H2,1H3,(H,15,16);1H
InChIKeyVSUSXFVYUUXYFL-UHFFFAOYSA-N
MW290.72 g/mol
LogP1.71
Rot. Bonds5

About methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride

methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride (PubChem CID 119278007) has the molecular formula C12H16ClFN2O3 and a molecular weight of 290.72 g/mol. Its IUPAC name is methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
PubChem CID119278007
Molecular FormulaC12H16ClFN2O3
Molecular Weight290.72 g/mol
Exact Mass290.08
IUPAC Namemethyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)c(NC(=O)CCCN)c1.Cl
InChIInChI=1S/C12H15FN2O3.ClH/c1-18-12(17)8-4-5-9(13)10(7-8)15-11(16)3-2-6-14;/h4-5,7H,2-3,6,14H2,1H3,(H,15,16);1H
InChIKeyVSUSXFVYUUXYFL-UHFFFAOYSA-N
XLogP1.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
CID 60843122
4-amino-N-(5-bromo-2-fluorophenyl)butanamide;hydrochloride
CID 119281028
methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
CID 119278003
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
methyl 4-fluoro-3-(2-hydroxyethoxycarbonylamino)benzoate
CID 79346581
methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate
CID 79281167
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate
CID 61179435
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride (CID 119278007) is methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride is COC(=O)c1ccc(F)c(NC(=O)CCCN)c1.Cl.
What is the InChIKey of methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride?
The InChIKey is VSUSXFVYUUXYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3.ClH/c1-18-12(17)8-4-5-9(13)10(7-8)15-11(16)3-2-6-14;/h4-5,7H,2-3,6,14H2,1H3,(H,15,16);1H.
What are the key properties of methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride?
methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride has a molecular weight of 290.72 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride is sourced from PubChem (CID 119278007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).