methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate

C13H17FN2O3 — CID 60843122

IUPACmethyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
SMILESCNCCCC(=O)Nc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-15-7-3-4-12(17)16-11-8-9(13(18)19-2)5-6-10(11)14/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyQKUIIVRCJDMDRV-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.55
Rot. Bonds6

About methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate

methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate (PubChem CID 60843122) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
PubChem CID60843122
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namemethyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
SMILESCNCCCC(=O)Nc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-15-7-3-4-12(17)16-11-8-9(13(18)19-2)5-6-10(11)14/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyQKUIIVRCJDMDRV-UHFFFAOYSA-N
XLogP1.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
CID 119278007
methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate
CID 119803077
3-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 63188229
methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate
CID 79281167
methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride
CID 119702256
methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate (CID 60843122) is methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate is CNCCCC(=O)Nc1cc(C(=O)OC)ccc1F.
What is the InChIKey of methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate?
The InChIKey is QKUIIVRCJDMDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-15-7-3-4-12(17)16-11-8-9(13(18)19-2)5-6-10(11)14/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate?
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate has a molecular weight of 268.29 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate is sourced from PubChem (CID 60843122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).