[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate

C15H21FN2O3 — CID 61489712

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-4-11(5-2)18-14(19)8-21-15(20)10-6-12(16)9(3)13(17)7-10/h6-7,11H,4-5,8,17H2,1-3H3,(H,18,19)
InChIKeyWWYISDYOCNKVNZ-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.18
Rot. Bonds6

About [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61489712) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61489712
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-4-11(5-2)18-14(19)8-21-15(20)10-6-12(16)9(3)13(17)7-10/h6-7,11H,4-5,8,17H2,1-3H3,(H,18,19)
InChIKeyWWYISDYOCNKVNZ-UHFFFAOYSA-N
XLogP2.18
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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'}

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate
CID 61490108
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61486257
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487126
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61316994
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487142
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate
CID 81095128
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate
CID 61490234
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate
CID 7887676

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate (CID 61489712) is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate is CCC(CC)NC(=O)COC(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is WWYISDYOCNKVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-11(5-2)18-14(19)8-21-15(20)10-6-12(16)9(3)13(17)7-10/h6-7,11H,4-5,8,17H2,1-3H3,(H,18,19).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 296.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61489712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).