methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate

C13H16FNO3 — CID 115142658

IUPACmethyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-13(2,8-15-11(16)12(17)18-3)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyOAQLOAMZTWFRIJ-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.39
Rot. Bonds3

About methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate

methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate (PubChem CID 115142658) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate
PubChem CID115142658
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-13(2,8-15-11(16)12(17)18-3)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyOAQLOAMZTWFRIJ-UHFFFAOYSA-N
XLogP1.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.39
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

methyl 2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142659
methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142662
methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174546
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide
CID 77225367
(E)-N-[2-(4-fluorophenyl)-2-methylpropyl]-2-oxo-4-phenylbut-3-enamide
CID 67097750
4-amino-N-[2-(4-fluorophenyl)-2-methylpropyl]-3-methoxybutanamide
CID 120591741
N-[2-(4-fluorophenyl)-2-methylpropyl]-4-hydroxybutanamide
CID 115163181
3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122000714
methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate
CID 112616592
4-amino-N-[2-(4-fluorophenyl)-2-methylpropyl]butanamide;hydrochloride
CID 119318753
N-[2-(4-fluorophenyl)-2-methylpropyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate (CID 115142658) is methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate is COC(=O)C(=O)NCC(C)(C)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate?
The InChIKey is OAQLOAMZTWFRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(2,8-15-11(16)12(17)18-3)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate?
methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate has a molecular weight of 253.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate is sourced from PubChem (CID 115142658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).