methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate

C6H8F2N2O4 — CID 54242771

IUPACmethyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate
SMILESCOC(=O)C(=NOCC(F)F)C(N)=O
InChIInChI=1S/C6H8F2N2O4/c1-13-6(12)4(5(9)11)10-14-2-3(7)8/h3H,2H2,1H3,(H2,9,11)
InChIKeyQRECQKCOMHJLKP-UHFFFAOYSA-N
MW210.14 g/mol
LogP-0.72
Rot. Bonds5

About methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate

methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate (PubChem CID 54242771) has the molecular formula C6H8F2N2O4 and a molecular weight of 210.14 g/mol. Its IUPAC name is methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate
PubChem CID54242771
Molecular FormulaC6H8F2N2O4
Molecular Weight210.14 g/mol
Exact Mass210.05
IUPAC Namemethyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate
SMILESCOC(=O)C(=NOCC(F)F)C(N)=O
InChIInChI=1S/C6H8F2N2O4/c1-13-6(12)4(5(9)11)10-14-2-3(7)8/h3H,2H2,1H3,(H2,9,11)
InChIKeyQRECQKCOMHJLKP-UHFFFAOYSA-N
XLogP-0.72
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,2-difluoroethoxyimino)-3-imino-3-methoxypropanoate
CID 54110744
ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate
CID 14075610
methyl (2Z)-3-amino-2-(fluoromethoxyimino)-3-iminopropanoate;hydrochloride
CID 139788943
tert-butyl 2-[(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate
CID 125267292
tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate
CID 127255869
dimethyl (2E)-2-methoxyiminobutanedioate
CID 5365394
methyl (2Z)-3-ethoxy-2-(fluoromethoxyimino)-3-iminopropanoate
CID 139788946
dimethyl 2-(1-ethoxy-1-oxopropan-2-yl)oxyiminopropanedioate
CID 23239497
2,2-difluoroethyl 2-fluoropropanoate
CID 141498564
2,2-difluoroethyl 2-methylpropanoate
CID 87205519
methyl 4-chloro-3-oxo-2-propoxyiminobutanoate
CID 54254776
methyl (2Z)-2-ethoxyiminobutanoate
CID 20717769

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate?
The IUPAC name of methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate (CID 54242771) is methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate?
The canonical SMILES for methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate is COC(=O)C(=NOCC(F)F)C(N)=O.
What is the InChIKey of methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate?
The InChIKey is QRECQKCOMHJLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2O4/c1-13-6(12)4(5(9)11)10-14-2-3(7)8/h3H,2H2,1H3,(H2,9,11).
What are the key properties of methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate?
methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate has a molecular weight of 210.14 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2,2-difluoroethoxyimino)-3-oxopropanoate is sourced from PubChem (CID 54242771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).