methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate

C11H12FNO3 — CID 112616592

IUPACmethyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C11H12FNO3/c1-16-11(15)10(14)13-7-6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyVHAGWLOBOXPNTH-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.66
Rot. Bonds3

About methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate

methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate (PubChem CID 112616592) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate
PubChem CID112616592
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Namemethyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C11H12FNO3/c1-16-11(15)10(14)13-7-6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyVHAGWLOBOXPNTH-UHFFFAOYSA-N
XLogP0.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.66
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-(3,5-difluorophenyl)ethylamino]-2-oxoacetate
CID 112617153
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
(Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 86741528
1-[2-(4-fluorophenyl)ethyl]-3-(methoxymethyl)urea
CID 110675926
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 108531969
N',N'-diethyl-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108526117
methyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370211
ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 52904890
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)-2-oxoacetamide
CID 134030150
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18107472
N-[2-(4-fluorophenyl)ethyl]butanamide
CID 773504
N-[2-(4-fluorophenyl)ethyl]-2-methylpentanamide
CID 78770059

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate (CID 112616592) is methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate is COC(=O)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate?
The InChIKey is VHAGWLOBOXPNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-16-11(15)10(14)13-7-6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate?
methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate has a molecular weight of 225.22 g/mol, XLogP of 0.66, 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)ethylamino]-2-oxoacetate is sourced from PubChem (CID 112616592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).