[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate

C15H20FNO3 — CID 27981740

IUPAC[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)NC(C)(C)C)cc1F
InChIInChI=1S/C15H20FNO3/c1-9-6-7-11(8-12(9)16)14(19)20-10(2)13(18)17-15(3,4)5/h6-8,10H,1-5H3,(H,17,18)/t10-/m1/s1
InChIKeyWLRFHIVBIFUWCB-SNVBAGLBSA-N
MW281.33 g/mol
LogP2.59
Rot. Bonds3

About [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate (PubChem CID 27981740) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
PubChem CID27981740
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)NC(C)(C)C)cc1F
InChIInChI=1S/C15H20FNO3/c1-9-6-7-11(8-12(9)16)14(19)20-10(2)13(18)17-15(3,4)5/h6-8,10H,1-5H3,(H,17,18)/t10-/m1/s1
InChIKeyWLRFHIVBIFUWCB-SNVBAGLBSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 42933026
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386869
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 9298171
[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386793
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387280
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386558
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46622969
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 46619687
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
CID 104784164

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate (CID 27981740) is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)O[C@H](C)C(=O)NC(C)(C)C)cc1F.
What is the InChIKey of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The InChIKey is WLRFHIVBIFUWCB-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-9-6-7-11(8-12(9)16)14(19)20-10(2)13(18)17-15(3,4)5/h6-8,10H,1-5H3,(H,17,18)/t10-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate has a molecular weight of 281.33 g/mol, XLogP of 2.59, 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-fluoro-4-methylbenzoate is sourced from PubChem (CID 27981740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).