tert-butyl 3-(2,2-difluorobutanoylamino)propanoate

C11H19F2NO3 — CID 88588037

IUPACtert-butyl 3-(2,2-difluorobutanoylamino)propanoate
SMILESCCC(F)(F)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO3/c1-5-11(12,13)9(16)14-7-6-8(15)17-10(2,3)4/h5-7H2,1-4H3,(H,14,16)
InChIKeyYWBXZHOPTYIRPM-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.88
Rot. Bonds5

About tert-butyl 3-(2,2-difluorobutanoylamino)propanoate

tert-butyl 3-(2,2-difluorobutanoylamino)propanoate (PubChem CID 88588037) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl 3-(2,2-difluorobutanoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-difluorobutanoylamino)propanoate
PubChem CID88588037
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl 3-(2,2-difluorobutanoylamino)propanoate
SMILESCCC(F)(F)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO3/c1-5-11(12,13)9(16)14-7-6-8(15)17-10(2,3)4/h5-7H2,1-4H3,(H,14,16)
InChIKeyYWBXZHOPTYIRPM-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate
CID 79005634
tert-butyl 3-(2,2-dimethylbutylamino)propanoate
CID 103700008
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
tert-butyl 3-(hexanoylamino)propanoate
CID 23084068
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364
N-[2-(dimethylamino)ethyl]-2,2-difluorobutanamide
CID 90205971
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl 3-(methoxyamino)propanoate
CID 10751000
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
2-methylbutan-2-yl 3-acetamidopropanoate
CID 134215822
tert-butyl 4-(ethylamino)-4-oxobutanoate
CID 106706793
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 123176870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-difluorobutanoylamino)propanoate?
The IUPAC name of tert-butyl 3-(2,2-difluorobutanoylamino)propanoate (CID 88588037) is tert-butyl 3-(2,2-difluorobutanoylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(2,2-difluorobutanoylamino)propanoate?
The canonical SMILES for tert-butyl 3-(2,2-difluorobutanoylamino)propanoate is CCC(F)(F)C(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2,2-difluorobutanoylamino)propanoate?
The InChIKey is YWBXZHOPTYIRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-5-11(12,13)9(16)14-7-6-8(15)17-10(2,3)4/h5-7H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl 3-(2,2-difluorobutanoylamino)propanoate?
tert-butyl 3-(2,2-difluorobutanoylamino)propanoate has a molecular weight of 251.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-difluorobutanoylamino)propanoate is sourced from PubChem (CID 88588037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).