tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate

C10H17F2NO3 — CID 106707626

IUPACtert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCC(F)F
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)5-4-8(14)13-6-7(11)12/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyQZOCOUFBWUOYAB-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.49
Rot. Bonds5

About tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate

tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate (PubChem CID 106707626) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
PubChem CID106707626
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Nametert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)NCC(F)F
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)5-4-8(14)13-6-7(11)12/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyQZOCOUFBWUOYAB-UHFFFAOYSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(ethylamino)-4-oxobutanoate
CID 106706793
tert-butyl 4-oxo-4-(2-prop-2-enoxypropylamino)butanoate
CID 114264028
tert-butyl 4-[[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 106707309
tert-butyl 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 106706920
tert-butyl 5-(ethylamino)-5-oxopentanoate
CID 145414661
tert-butyl 4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 106707567
tert-butyl N-[1-(2,2-difluoroethylamino)-1-oxopropan-2-yl]carbamate
CID 130290980
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
ditert-butyl pentanedioate
CID 3016405
hydroxy-[5-[(2-methylpropan-2-yl)oxy]-5-oxopent-1-en-2-yl]-oxophosphanium
CID 71368925
tert-butyl 4-oxo-4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]butanoate
CID 106707693
tert-butyl 4-[2-[cyclopropyl(methyl)amino]ethylamino]-4-oxobutanoate
CID 106707401

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate (CID 106707626) is tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)NCC(F)F.
What is the InChIKey of tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate?
The InChIKey is QZOCOUFBWUOYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-10(2,3)16-9(15)5-4-8(14)13-6-7(11)12/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate?
tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate has a molecular weight of 237.25 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate is sourced from PubChem (CID 106707626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).