[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate

C14H17F2NO3 — CID 46619687

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1F)C(=O)NC(C)(C)C
InChIInChI=1S/C14H17F2NO3/c1-8(12(18)17-14(2,3)4)20-13(19)10-6-5-9(15)7-11(10)16/h5-8H,1-4H3,(H,17,18)
InChIKeySBYTVZKNAVLFOP-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.42
Rot. Bonds3

About [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate

[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate (PubChem CID 46619687) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
PubChem CID46619687
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1F)C(=O)NC(C)(C)C
InChIInChI=1S/C14H17F2NO3/c1-8(12(18)17-14(2,3)4)20-13(19)10-6-5-9(15)7-11(10)16/h5-8H,1-4H3,(H,17,18)
InChIKeySBYTVZKNAVLFOP-UHFFFAOYSA-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

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2638001
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951515
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2554772
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951419
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951566
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7764025
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995464
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958755
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 43051035

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate (CID 46619687) is [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate is CC(OC(=O)c1ccc(F)cc1F)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
The InChIKey is SBYTVZKNAVLFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-8(12(18)17-14(2,3)4)20-13(19)10-6-5-9(15)7-11(10)16/h5-8H,1-4H3,(H,17,18).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-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 [1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate is sourced from PubChem (CID 46619687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).