ethyl 5-amino-4,4-difluoro-5-oxopentanoate

C7H11F2NO3 — CID 86647023

IUPACethyl 5-amino-4,4-difluoro-5-oxopentanoate
SMILESCCOC(=O)CCC(F)(F)C(N)=O
InChIInChI=1S/C7H11F2NO3/c1-2-13-5(11)3-4-7(8,9)6(10)12/h2-4H2,1H3,(H2,10,12)
InChIKeyBXJHKUASIAXQFI-UHFFFAOYSA-N
MW195.16 g/mol
LogP0.45
Rot. Bonds5

About ethyl 5-amino-4,4-difluoro-5-oxopentanoate

ethyl 5-amino-4,4-difluoro-5-oxopentanoate (PubChem CID 86647023) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is ethyl 5-amino-4,4-difluoro-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-amino-4,4-difluoro-5-oxopentanoate
PubChem CID86647023
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Nameethyl 5-amino-4,4-difluoro-5-oxopentanoate
SMILESCCOC(=O)CCC(F)(F)C(N)=O
InChIInChI=1S/C7H11F2NO3/c1-2-13-5(11)3-4-7(8,9)6(10)12/h2-4H2,1H3,(H2,10,12)
InChIKeyBXJHKUASIAXQFI-UHFFFAOYSA-N
XLogP0.45
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
ethyl 4,4-dihydroxypentanoate
CID 123268886
ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate
CID 14984513
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
ethyl 4,4-diethoxypentanoate
CID 523027
ethyl 4-ethyl-4-phosphanylhexanoate
CID 174578933
CID 88852626
CID 88852626
ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate
CID 151795135
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
ethyl 4-hydroperoxy-4-hydroxypentanoate
CID 12522765
diethyl 2,2-dibromopentanedioate
CID 54436079
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4,4-difluoro-5-oxopentanoate?
The IUPAC name of ethyl 5-amino-4,4-difluoro-5-oxopentanoate (CID 86647023) is ethyl 5-amino-4,4-difluoro-5-oxopentanoate.
What is the SMILES notation for ethyl 5-amino-4,4-difluoro-5-oxopentanoate?
The canonical SMILES for ethyl 5-amino-4,4-difluoro-5-oxopentanoate is CCOC(=O)CCC(F)(F)C(N)=O.
What is the InChIKey of ethyl 5-amino-4,4-difluoro-5-oxopentanoate?
The InChIKey is BXJHKUASIAXQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-2-13-5(11)3-4-7(8,9)6(10)12/h2-4H2,1H3,(H2,10,12).
What are the key properties of ethyl 5-amino-4,4-difluoro-5-oxopentanoate?
ethyl 5-amino-4,4-difluoro-5-oxopentanoate has a molecular weight of 195.16 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4,4-difluoro-5-oxopentanoate is sourced from PubChem (CID 86647023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).