[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate

C15H21FN2O3 — CID 103297988

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C15H21FN2O3/c1-5-15(3,4)18-12(19)8-21-14(20)11-7-10(17)6-9(2)13(11)16/h6-7H,5,8,17H2,1-4H3,(H,18,19)
InChIKeyUPNZOZUWABVQEO-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.18
Rot. Bonds5

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297988) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297988
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C15H21FN2O3/c1-5-15(3,4)18-12(19)8-21-14(20)11-7-10(17)6-9(2)13(11)16/h6-7H,5,8,17H2,1-4H3,(H,18,19)
InChIKeyUPNZOZUWABVQEO-UHFFFAOYSA-N
XLogP2.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate with MolForge

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Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate
CID 62815807
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 9079838
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61486257
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581768
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8625969
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841416
[4-(methylamino)-4-oxobutyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297993
3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297902
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
2-(4-amino-2,6-dichlorophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 61486362
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate (CID 103297988) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate is CCC(C)(C)NC(=O)COC(=O)c1cc(N)cc(C)c1F.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is UPNZOZUWABVQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-5-15(3,4)18-12(19)8-21-14(20)11-7-10(17)6-9(2)13(11)16/h6-7H,5,8,17H2,1-4H3,(H,18,19).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 296.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).