[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate

C16H18F2N2O4 — CID 51925164

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCC[C@@H]1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O4/c1-9(15(22)19-13-6-5-11(17)8-12(13)18)24-16(23)14-4-3-7-20(14)10(2)21/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,19,22)/t9-,14+/m0/s1
InChIKeyMFWTXLWGPQPKNI-LKFCYVNXSA-N
MW340.33 g/mol
LogP1.85
Rot. Bonds4

About [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 51925164) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate
PubChem CID51925164
Molecular FormulaC16H18F2N2O4
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate
SMILESCC(=O)N1CCC[C@@H]1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H18F2N2O4/c1-9(15(22)19-13-6-5-11(17)8-12(13)18)24-16(23)14-4-3-7-20(14)10(2)21/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,19,22)/t9-,14+/m0/s1
InChIKeyMFWTXLWGPQPKNI-LKFCYVNXSA-N
XLogP1.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059349
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738621
methyl (2R)-1-[(2,4-difluorophenyl)carbamoyl]piperidine-2-carboxylate
CID 115536165
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 25487545
tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 75382009
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55511266
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8557659
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11929622
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 46629345
propan-2-yl (2R)-1-acetylpyrrolidine-2-carboxylate
CID 131843971
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62027861
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate
CID 55421802

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate (CID 51925164) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate is CC(=O)N1CCC[C@@H]1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate?
The InChIKey is MFWTXLWGPQPKNI-LKFCYVNXSA-N. The full InChI is InChI=1S/C16H18F2N2O4/c1-9(15(22)19-13-6-5-11(17)8-12(13)18)24-16(23)14-4-3-7-20(14)10(2)21/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,19,22)/t9-,14+/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 340.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 51925164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).