ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate

C10H16F2N2O4 — CID 112743156

IUPACethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)NC(C)(CC)C(N)=O
InChIInChI=1S/C10H16F2N2O4/c1-4-9(3,6(13)15)14-7(16)10(11,12)8(17)18-5-2/h4-5H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyCUMNZYXQYRILPD-UHFFFAOYSA-N
MW266.24 g/mol
LogP-0.05
Rot. Bonds6

About ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate

ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate (PubChem CID 112743156) has the molecular formula C10H16F2N2O4 and a molecular weight of 266.24 g/mol. Its IUPAC name is ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate
PubChem CID112743156
Molecular FormulaC10H16F2N2O4
Molecular Weight266.24 g/mol
Exact Mass266.11
IUPAC Nameethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)NC(C)(CC)C(N)=O
InChIInChI=1S/C10H16F2N2O4/c1-4-9(3,6(13)15)14-7(16)10(11,12)8(17)18-5-2/h4-5H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyCUMNZYXQYRILPD-UHFFFAOYSA-N
XLogP-0.05
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917
ethyl 4-ethoxy-2,2-difluoro-4-methyl-3-oxohexanoate
CID 116774851
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2-dimethylsilyl-2-fluoropropanoate
CID 154177182
ethyl 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate
CID 112743060
ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate
CID 116774875
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl (2R)-3-amino-2-fluoro-2-methylpropanoate
CID 14273517
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl 2,3-difluoro-2-methylpropanoate
CID 141351249
ethyl 2-chloro-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2781158

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate (CID 112743156) is ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)NC(C)(CC)C(N)=O.
What is the InChIKey of ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate?
The InChIKey is CUMNZYXQYRILPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O4/c1-4-9(3,6(13)15)14-7(16)10(11,12)8(17)18-5-2/h4-5H2,1-3H3,(H2,13,15)(H,14,16).
What are the key properties of ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate?
ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate has a molecular weight of 266.24 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-amino-2-methyl-1-oxobutan-2-yl)amino]-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 112743156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).