[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate

C14H17F2NO3 — CID 8728350

IUPAC[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)cc(F)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H17F2NO3/c1-8(12(18)17-14(2,3)4)20-13(19)9-5-10(15)7-11(16)6-9/h5-8H,1-4H3,(H,17,18)/t8-/m1/s1
InChIKeyLPCBWSOZHVXISD-MRVPVSSYSA-N
MW285.29 g/mol
LogP2.42
Rot. Bonds3

About [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate (PubChem CID 8728350) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
PubChem CID8728350
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)cc(F)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H17F2NO3/c1-8(12(18)17-14(2,3)4)20-13(19)9-5-10(15)7-11(16)6-9/h5-8H,1-4H3,(H,17,18)/t8-/m1/s1
InChIKeyLPCBWSOZHVXISD-MRVPVSSYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 7907593
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 46619687
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728481
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728433
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
CID 104784164
[1-(tert-butylamino)-1-oxopropan-2-yl] 5-sulfamoylthiophene-3-carboxylate
CID 18102735
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062392
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995464
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-difluorobenzoate
CID 8849083
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8543950

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate (CID 8728350) is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate.
What is the SMILES notation for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The canonical SMILES for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate is C[C@@H](OC(=O)c1cc(F)cc(F)c1)C(=O)NC(C)(C)C.
What is the InChIKey of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The InChIKey is LPCBWSOZHVXISD-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-8(12(18)17-14(2,3)4)20-13(19)9-5-10(15)7-11(16)6-9/h5-8H,1-4H3,(H,17,18)/t8-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate has a molecular weight of 285.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate is sourced from PubChem (CID 8728350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).