[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate

C15H21FN2O3 — CID 61487126

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCC(=O)NCCC(C)C)cc1F
InChIInChI=1S/C15H21FN2O3/c1-9(2)4-5-18-14(19)8-21-15(20)11-6-12(16)10(3)13(17)7-11/h6-7,9H,4-5,8,17H2,1-3H3,(H,18,19)
InChIKeyWQKWZPNUEUKLLH-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.04
Rot. Bonds6

About [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate

[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61487126) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61487126
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCC(=O)NCCC(C)C)cc1F
InChIInChI=1S/C15H21FN2O3/c1-9(2)4-5-18-14(19)8-21-15(20)11-6-12(16)10(3)13(17)7-11/h6-7,9H,4-5,8,17H2,1-3H3,(H,18,19)
InChIKeyWQKWZPNUEUKLLH-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487142
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61489712
[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859585
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61316994
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61486257
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81093824
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
[2-(3-methylbutylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781475
[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2665456
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149206

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate (CID 61487126) is [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OCC(=O)NCCC(C)C)cc1F.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is WQKWZPNUEUKLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-9(2)4-5-18-14(19)8-21-15(20)11-6-12(16)10(3)13(17)7-11/h6-7,9H,4-5,8,17H2,1-3H3,(H,18,19).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 296.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61487126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).