5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid

C14H16FNO5 — CID 62965928

IUPAC5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
SMILESCOC(=O)c1cc(F)ccc1NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C14H16FNO5/c1-8(6-13(18)19)5-12(17)16-11-4-3-9(15)7-10(11)14(20)21-2/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZKPVJOFMINSWGO-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.05
Rot. Bonds6

About 5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid

5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 62965928) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
PubChem CID62965928
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
SMILESCOC(=O)c1cc(F)ccc1NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C14H16FNO5/c1-8(6-13(18)19)5-12(17)16-11-4-3-9(15)7-10(11)14(20)21-2/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZKPVJOFMINSWGO-UHFFFAOYSA-N
XLogP2.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62964348
methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate
CID 60854532
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 5-fluoro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196610
methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
CID 63307711
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965555
5-(2-methoxy-4-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62966442
4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993126
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
methyl 2-[[2-(cyclopentylamino)acetyl]amino]-5-fluorobenzoate
CID 60850707

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid (CID 62965928) is 5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid is COC(=O)c1cc(F)ccc1NC(=O)CC(C)CC(=O)O.
What is the InChIKey of 5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is ZKPVJOFMINSWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5/c1-8(6-13(18)19)5-12(17)16-11-4-3-9(15)7-10(11)14(20)21-2/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid?
5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 297.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62965928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).