tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate

C13H16FNO3 — CID 115141620

IUPACtert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate
SMILESCc1cc(NC(=O)C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C13H16FNO3/c1-8-7-9(5-6-10(8)14)15-11(16)12(17)18-13(2,3)4/h5-7H,1-4H3,(H,15,16)
InChIKeyFYDSYDHKHYSXBZ-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate

tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate (PubChem CID 115141620) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate
PubChem CID115141620
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nametert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate
SMILESCc1cc(NC(=O)C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C13H16FNO3/c1-8-7-9(5-6-10(8)14)15-11(16)12(17)18-13(2,3)4/h5-7H,1-4H3,(H,15,16)
InChIKeyFYDSYDHKHYSXBZ-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
N-(4-fluoro-3-methylphenyl)-2-hydrazinyl-2-oxoacetamide
CID 62813947
tert-butyl 2-(4-fluoro-3-methylanilino)propanoate
CID 64687141
N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 115165884
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62813765
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
N-(4-fluoro-3-methylphenyl)-2-hydroxypropanamide
CID 115140347
tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate
CID 115141643
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
N-(3,4-difluorophenyl)-N'-(3,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967993
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate (CID 115141620) is tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate is Cc1cc(NC(=O)C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate?
The InChIKey is FYDSYDHKHYSXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8-7-9(5-6-10(8)14)15-11(16)12(17)18-13(2,3)4/h5-7H,1-4H3,(H,15,16).
What are the key properties of tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate?
tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate has a molecular weight of 253.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluoro-3-methylanilino)-2-oxoacetate is sourced from PubChem (CID 115141620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).