methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate

C15H21FN2O3 — CID 86930911

IUPACmethyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCC(=O)NC(C)C(C)C)c1
InChIInChI=1S/C15H21FN2O3/c1-9(2)10(3)18-14(19)8-17-13-7-11(15(20)21-4)5-6-12(13)16/h5-7,9-10,17H,8H2,1-4H3,(H,18,19)
InChIKeyRNXCCGMXGGYKAR-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.18
Rot. Bonds6

About methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate

methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate (PubChem CID 86930911) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
PubChem CID86930911
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Namemethyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCC(=O)NC(C)C(C)C)c1
InChIInChI=1S/C15H21FN2O3/c1-9(2)10(3)18-14(19)8-17-13-7-11(15(20)21-4)5-6-12(13)16/h5-7,9-10,17H,8H2,1-4H3,(H,18,19)
InChIKeyRNXCCGMXGGYKAR-UHFFFAOYSA-N
XLogP2.18
TPSA67.43 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

Analyze methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]-4-fluorobenzoate
CID 86922278
methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 78862242
methyl 3-[[2-(4-ethylanilino)-2-oxoethyl]amino]-4-fluorobenzoate
CID 31418743
methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate
CID 31418792
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893
2-(5-bromo-2,4-difluoroanilino)-N-(3-methylbutan-2-yl)acetamide
CID 102847113
methyl 2-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 47122957
methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
CID 43684393
methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
CID 119278007
methyl 3-[[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]amino]-4-methylbenzoate
CID 32901512

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate (CID 86930911) is methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(F)c(NCC(=O)NC(C)C(C)C)c1.
What is the InChIKey of methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is RNXCCGMXGGYKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-9(2)10(3)18-14(19)8-17-13-7-11(15(20)21-4)5-6-12(13)16/h5-7,9-10,17H,8H2,1-4H3,(H,18,19).
What are the key properties of methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate?
methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate 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 methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 86930911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).