methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate

C13H17FN2O3 — CID 79196610

IUPACmethyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
SMILESCNCC(C)C(=O)Nc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C13H17FN2O3/c1-8(7-15-2)12(17)16-11-5-4-9(14)6-10(11)13(18)19-3/h4-6,8,15H,7H2,1-3H3,(H,16,17)
InChIKeyCOYFUSBPZJKSLV-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.41
Rot. Bonds5

About methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate

methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate (PubChem CID 79196610) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
PubChem CID79196610
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namemethyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
SMILESCNCC(C)C(=O)Nc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C13H17FN2O3/c1-8(7-15-2)12(17)16-11-5-4-9(14)6-10(11)13(18)19-3/h4-6,8,15H,7H2,1-3H3,(H,16,17)
InChIKeyCOYFUSBPZJKSLV-UHFFFAOYSA-N
XLogP1.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 60786102
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methyl 5-fluoro-2-(propanoylamino)benzoate
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methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate
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1-(5-fluoro-2-methoxyphenyl)-2-methyl-3-(methylamino)propan-1-one
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methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate?
The IUPAC name of methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate (CID 79196610) is methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate is CNCC(C)C(=O)Nc1ccc(F)cc1C(=O)OC.
What is the InChIKey of methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate?
The InChIKey is COYFUSBPZJKSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(7-15-2)12(17)16-11-5-4-9(14)6-10(11)13(18)19-3/h4-6,8,15H,7H2,1-3H3,(H,16,17).
What are the key properties of methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate?
methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate has a molecular weight of 268.29 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 79196610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).