[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate

C14H18BrFN2O3 — CID 62815807

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C14H18BrFN2O3/c1-4-14(2,3)18-12(19)7-21-13(20)8-5-11(17)10(16)6-9(8)15/h5-6H,4,7,17H2,1-3H3,(H,18,19)
InChIKeyCETBQTMNLSMBOR-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.63
Rot. Bonds5

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 62815807) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate
PubChem CID62815807
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C14H18BrFN2O3/c1-4-14(2,3)18-12(19)7-21-13(20)8-5-11(17)10(16)6-9(8)15/h5-6H,4,7,17H2,1-3H3,(H,18,19)
InChIKeyCETBQTMNLSMBOR-UHFFFAOYSA-N
XLogP2.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103297988
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61486257
[2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate
CID 104700360
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8625969
2-(dimethylamino)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814937
3-methoxypropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815800
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581768
5-amino-2-bromo-4-fluoro-N-(2-hydroxy-2-methylbutyl)benzamide
CID 65103459
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841416
1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816153

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate (CID 62815807) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate is CCC(C)(C)NC(=O)COC(=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is CETBQTMNLSMBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-4-14(2,3)18-12(19)7-21-13(20)8-5-11(17)10(16)6-9(8)15/h5-6H,4,7,17H2,1-3H3,(H,18,19).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 361.21 g/mol, XLogP of 2.63, 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-bromo-4-fluorobenzoate is sourced from PubChem (CID 62815807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).