ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate

C9H12F2N4O3 — CID 112743123

IUPACethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate
SMILESCCOC(=O)C(F)(F)C(=O)NCCn1ccnn1
InChIInChI=1S/C9H12F2N4O3/c1-2-18-8(17)9(10,11)7(16)12-3-5-15-6-4-13-14-15/h4,6H,2-3,5H2,1H3,(H,12,16)
InChIKeyFRJCQBIDYCWQFF-UHFFFAOYSA-N
MW262.22 g/mol
LogP-0.41
Rot. Bonds6

About ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate

ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate (PubChem CID 112743123) has the molecular formula C9H12F2N4O3 and a molecular weight of 262.22 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate
PubChem CID112743123
Molecular FormulaC9H12F2N4O3
Molecular Weight262.22 g/mol
Exact Mass262.09
IUPAC Nameethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate
SMILESCCOC(=O)C(F)(F)C(=O)NCCn1ccnn1
InChIInChI=1S/C9H12F2N4O3/c1-2-18-8(17)9(10,11)7(16)12-3-5-15-6-4-13-14-15/h4,6H,2-3,5H2,1H3,(H,12,16)
InChIKeyFRJCQBIDYCWQFF-UHFFFAOYSA-N
XLogP-0.41
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoro-3-hydroxypropyl)-3-(triazol-1-yl)propanamide
CID 104857160
2,2,2-trifluoroethyl N-[3-(triazol-1-yl)propyl]carbamate
CID 113411902
Methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate
CID 55029270
Ethyl 2-[3-(triazol-1-yl)propanoylamino]acetate
CID 60817244
Ethyl 3-[3-(triazol-1-yl)propanoylamino]propanoate
CID 61802738
Methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate
CID 79807376
Ethyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate
CID 79831428
Ethyl 3-[2-(triazol-1-yl)ethylamino]propanoate
CID 104444518
Methyl 3-[2-(triazol-1-yl)ethylamino]propanoate
CID 104444566
Ethyl 2-methyl-3-[2-(triazol-1-yl)ethylamino]propanoate
CID 104444747
Ethyl 3-[3-(triazol-1-yl)propylamino]propanoate
CID 104444899
2,2-Dimethyl-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoic acid
CID 104448560

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate (CID 112743123) is ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate is CCOC(=O)C(F)(F)C(=O)NCCn1ccnn1.
What is the InChIKey of ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate?
The InChIKey is FRJCQBIDYCWQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O3/c1-2-18-8(17)9(10,11)7(16)12-3-5-15-6-4-13-14-15/h4,6H,2-3,5H2,1H3,(H,12,16).
What are the key properties of ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate?
ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate has a molecular weight of 262.22 g/mol, XLogP of -0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-oxo-3-[2-(triazol-1-yl)ethylamino]propanoate is sourced from PubChem (CID 112743123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).