tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate

C11H19F2NO3 — CID 149145230

IUPACtert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)F
InChIInChI=1S/C11H19F2NO3/c1-7(10(16)14-6-8(12)13)5-9(15)17-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,16)/t7-/m0/s1
InChIKeyRKBJVBTYGWWSPX-ZETCQYMHSA-N
MW251.27 g/mol
LogP1.74
Rot. Bonds5

About tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate

tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate (PubChem CID 149145230) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate
PubChem CID149145230
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)F
InChIInChI=1S/C11H19F2NO3/c1-7(10(16)14-6-8(12)13)5-9(15)17-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,16)/t7-/m0/s1
InChIKeyRKBJVBTYGWWSPX-ZETCQYMHSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Butyl N-trifluoroacetyl-2-methyl-4-aminobutanoate
CID 544984
Butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 602653
But-2-yl N-trifluoroacetyl-3-methyl-4-aminobutanoate
CID 607179
Butanoic acid, 4-[(trifluoroacetyl)amino]-, 1-methylpropyl ester, (S)-
CID 22217613
Tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate
CID 59458466
Ethyl 4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 87219760
Tert-butyl 4-(2,2-difluorobutanoylamino)butanoate
CID 88588062
Tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate
CID 89018944
Tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 106707273
Tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
CID 106707626
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate
CID 147131952
tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate
CID 147190474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate (CID 149145230) is tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate is C[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)F.
What is the InChIKey of tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate?
The InChIKey is RKBJVBTYGWWSPX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-7(10(16)14-6-8(12)13)5-9(15)17-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,16)/t7-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate?
tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate has a molecular weight of 251.27 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 149145230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).