methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate

C14H19FN2O3 — CID 62013067

IUPACmethyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H19FN2O3/c1-17(8-4-7-14(19)20-2)10-13(18)16-12-6-3-5-11(15)9-12/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyXXGBYKZRYNSWPS-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.65
Rot. Bonds7

About methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate

methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate (PubChem CID 62013067) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate
PubChem CID62013067
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Namemethyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H19FN2O3/c1-17(8-4-7-14(19)20-2)10-13(18)16-12-6-3-5-11(15)9-12/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyXXGBYKZRYNSWPS-UHFFFAOYSA-N
XLogP1.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 2714145
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetic acid
CID 14802232
N-(3-fluorophenyl)-2-[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide
CID 120980407
N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590
methyl 4-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]butanoate
CID 62012884
2-[(3-fluorophenyl)methyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 8909173
methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]-propan-2-ylamino]acetate
CID 62026089
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9049384
N-(3-fluorophenyl)-2-[methyl(2-piperidin-4-ylethyl)amino]acetamide;hydrochloride
CID 120663420
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 9250562
methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2658664

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate (CID 62013067) is methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate is COC(=O)CCCN(C)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate?
The InChIKey is XXGBYKZRYNSWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-17(8-4-7-14(19)20-2)10-13(18)16-12-6-3-5-11(15)9-12/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate?
methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate has a molecular weight of 282.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate is sourced from PubChem (CID 62013067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).