[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate

C13H17FN2O3 — CID 103297993

IUPAC[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
SMILESCNC(=O)CCCOC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C13H17FN2O3/c1-8-6-9(15)7-10(12(8)14)13(18)19-5-3-4-11(17)16-2/h6-7H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyIVZFSVQFOURUBC-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.40
Rot. Bonds5

About [4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate

[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297993) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is [4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297993
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
SMILESCNC(=O)CCCOC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C13H17FN2O3/c1-8-6-9(15)7-10(12(8)14)13(18)19-5-3-4-11(17)16-2/h6-7H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyIVZFSVQFOURUBC-UHFFFAOYSA-N
XLogP1.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297902
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103298057
[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate
CID 63891251
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
[4-(methylamino)-4-oxobutyl] 2-amino-4,5-dimethoxybenzoate
CID 63890602
3-imidazol-1-ylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103298018
2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297942
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297925
2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297955
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297988

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of [4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate (CID 103297993) is [4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for [4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for [4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate is CNC(=O)CCCOC(=O)c1cc(N)cc(C)c1F.
What is the InChIKey of [4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is IVZFSVQFOURUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8-6-9(15)7-10(12(8)14)13(18)19-5-3-4-11(17)16-2/h6-7H,3-5,15H2,1-2H3,(H,16,17).
What are the key properties of [4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate?
[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 268.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).