[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

C17H18F2N2O4 — CID 8958994

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C(C)C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H18F2N2O4/c1-8(2)15-14(9(3)21-25-15)17(23)24-10(4)16(22)20-13-6-5-11(18)7-12(13)19/h5-8,10H,1-4H3,(H,20,22)/t10-/m0/s1
InChIKeyPLSRXBZPBRMTEW-JTQLQIEISA-N
MW352.34 g/mol
LogP3.57
Rot. Bonds5

About [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (PubChem CID 8958994) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
PubChem CID8958994
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C(C)C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H18F2N2O4/c1-8(2)15-14(9(3)21-25-15)17(23)24-10(4)16(22)20-13-6-5-11(18)7-12(13)19/h5-8,10H,1-4H3,(H,20,22)/t10-/m0/s1
InChIKeyPLSRXBZPBRMTEW-JTQLQIEISA-N
XLogP3.57
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507465
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507634
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954796
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 43048492
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507459
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 9383653
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17394543
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059645
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 55425773

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (CID 8958994) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is Cc1noc(C(C)C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The InChIKey is PLSRXBZPBRMTEW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18F2N2O4/c1-8(2)15-14(9(3)21-25-15)17(23)24-10(4)16(22)20-13-6-5-11(18)7-12(13)19/h5-8,10H,1-4H3,(H,20,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 8958994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).