methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate

C11H11F2NO3 — CID 112617153

IUPACmethyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO3/c1-17-11(16)10(15)14-3-2-7-4-8(12)6-9(13)5-7/h4-6H,2-3H2,1H3,(H,14,15)
InChIKeyCWIAAJJDZPDWPK-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.80
Rot. Bonds3

About methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate

methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate (PubChem CID 112617153) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate
PubChem CID112617153
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Namemethyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C11H11F2NO3/c1-17-11(16)10(15)14-3-2-7-4-8(12)6-9(13)5-7/h4-6H,2-3H2,1H3,(H,14,15)
InChIKeyCWIAAJJDZPDWPK-UHFFFAOYSA-N
XLogP0.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.80
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-fluorophenyl)ethylamino]-2-oxoacetate
CID 112616592
N-[2-(3,5-difluorophenyl)ethyl]-2-ethoxyacetamide
CID 62295850
N-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 51101643
methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate
CID 62615955
(2S)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-3,3-dimethylbutanamide
CID 62614363
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
methyl 2-oxo-2-(2-pyridin-3-ylethylamino)acetate
CID 112616794
2-amino-N-[2-(3,5-difluorophenyl)ethyl]butanediamide
CID 55093625
(2R)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-4-methylpentanamide
CID 104903415
methyl 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]-2-oxoacetate
CID 115142563
4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide
CID 81079820
N-[2-(3,5-difluorophenyl)ethyl]-2-(prop-2-ynylamino)acetamide
CID 79271793

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate (CID 112617153) is methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate is COC(=O)C(=O)NCCc1cc(F)cc(F)c1.
What is the InChIKey of methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate?
The InChIKey is CWIAAJJDZPDWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-17-11(16)10(15)14-3-2-7-4-8(12)6-9(13)5-7/h4-6H,2-3H2,1H3,(H,14,15).
What are the key properties of methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate?
methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate has a molecular weight of 243.21 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 112617153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).