methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate

C15H20FNO3 — CID 62006597

IUPACmethyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc(C(C)=O)cc1F
InChIInChI=1S/C15H20FNO3/c1-9(2)7-14(15(19)20-4)17-13-6-5-11(10(3)18)8-12(13)16/h5-6,8-9,14,17H,7H2,1-4H3
InChIKeyAYWVPKOLYUCAFE-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.03
Rot. Bonds6

About methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate

methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate (PubChem CID 62006597) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate
PubChem CID62006597
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1ccc(C(C)=O)cc1F
InChIInChI=1S/C15H20FNO3/c1-9(2)7-14(15(19)20-4)17-13-6-5-11(10(3)18)8-12(13)16/h5-6,8-9,14,17H,7H2,1-4H3
InChIKeyAYWVPKOLYUCAFE-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 55107408
methyl 2-(4-bromo-2-carbamoylanilino)-4-methylpentanoate
CID 114890050
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 95149393
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361
methyl 2-(3,4-diaminoanilino)-4-methylpentanoate
CID 106750642
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl 2-[(3-chloro-4-pyridinyl)amino]-4-methylpentanoate
CID 79840523
methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate
CID 114891617
methyl (2R)-2-[[2-[2-(4-acetylphenoxy)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 8806342
methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 107303971
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167
methyl 2-(4-chloro-2-fluoroanilino)hexanoate
CID 103247397

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate?
The IUPAC name of methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate (CID 62006597) is methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1ccc(C(C)=O)cc1F.
What is the InChIKey of methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate?
The InChIKey is AYWVPKOLYUCAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-9(2)7-14(15(19)20-4)17-13-6-5-11(10(3)18)8-12(13)16/h5-6,8-9,14,17H,7H2,1-4H3.
What are the key properties of methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate?
methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate has a molecular weight of 281.33 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-acetyl-2-fluoroanilino)-4-methylpentanoate is sourced from PubChem (CID 62006597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).