methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate

C10H8F7NO6 — CID 91694252

IUPACmethyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate
SMILESCOC(=O)CN(C(=O)C(=O)OC)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F7NO6/c1-23-4(19)3-18(5(20)6(21)24-2)7(22)8(11,12)9(13,14)10(15,16)17/h3H2,1-2H3
InChIKeyOTTXQZCVMSPDKN-UHFFFAOYSA-N
MW371.16 g/mol
LogP0.52
Rot. Bonds4

About methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate

methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate (PubChem CID 91694252) has the molecular formula C10H8F7NO6 and a molecular weight of 371.16 g/mol. Its IUPAC name is methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate
PubChem CID91694252
Molecular FormulaC10H8F7NO6
Molecular Weight371.16 g/mol
Exact Mass371.02
IUPAC Namemethyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate
SMILESCOC(=O)CN(C(=O)C(=O)OC)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F7NO6/c1-23-4(19)3-18(5(20)6(21)24-2)7(22)8(11,12)9(13,14)10(15,16)17/h3H2,1-2H3
InChIKeyOTTXQZCVMSPDKN-UHFFFAOYSA-N
XLogP0.52
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.16
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate (CID 91694252) is methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate is COC(=O)CN(C(=O)C(=O)OC)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate?
The InChIKey is OTTXQZCVMSPDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F7NO6/c1-23-4(19)3-18(5(20)6(21)24-2)7(22)8(11,12)9(13,14)10(15,16)17/h3H2,1-2H3.
What are the key properties of methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate?
methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate has a molecular weight of 371.16 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl-(2-methoxy-2-oxoethyl)amino]-2-oxoacetate is sourced from PubChem (CID 91694252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).