methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate

C12H16FNO3 — CID 62536813

IUPACmethyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
SMILESCOCC(C)Nc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C12H16FNO3/c1-8(7-16-2)14-11-5-4-9(13)6-10(11)12(15)17-3/h4-6,8,14H,7H2,1-3H3
InChIKeyIFBSKCMLKTVSAD-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.06
Rot. Bonds5

About methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate

methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate (PubChem CID 62536813) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
PubChem CID62536813
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Namemethyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
SMILESCOCC(C)Nc1ccc(F)cc1C(=O)OC
InChIInChI=1S/C12H16FNO3/c1-8(7-16-2)14-11-5-4-9(13)6-10(11)12(15)17-3/h4-6,8,14H,7H2,1-3H3
InChIKeyIFBSKCMLKTVSAD-UHFFFAOYSA-N
XLogP2.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
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methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate
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methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
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methyl 5-fluoro-2-(1-thiophen-3-ylethylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate?
The IUPAC name of methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate (CID 62536813) is methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate.
What is the SMILES notation for methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate?
The canonical SMILES for methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate is COCC(C)Nc1ccc(F)cc1C(=O)OC.
What is the InChIKey of methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate?
The InChIKey is IFBSKCMLKTVSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-8(7-16-2)14-11-5-4-9(13)6-10(11)12(15)17-3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate?
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate has a molecular weight of 241.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate is sourced from PubChem (CID 62536813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).