(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid

C16H15F2N3O5S — CID 87145272

IUPAC(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid
SMILESN#CN(C(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2F)CN1C(=O)O)C1CC1
InChIInChI=1S/C16H15F2N3O5S/c17-9-1-4-14(12(18)5-9)27(25,26)11-6-13(20(7-11)16(23)24)15(22)21(8-19)10-2-3-10/h1,4-5,10-11,13H,2-3,6-7H2,(H,23,24)/t11-,13+/m1/s1
InChIKeyJLLLPCGDANBRAJ-YPMHNXCESA-N
MW399.38 g/mol
LogP1.33
Rot. Bonds4

About (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid

(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid (PubChem CID 87145272) has the molecular formula C16H15F2N3O5S and a molecular weight of 399.38 g/mol. Its IUPAC name is (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid
PubChem CID87145272
Molecular FormulaC16H15F2N3O5S
Molecular Weight399.38 g/mol
Exact Mass399.07
IUPAC Name(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid
SMILESN#CN(C(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2F)CN1C(=O)O)C1CC1
InChIInChI=1S/C16H15F2N3O5S/c17-9-1-4-14(12(18)5-9)27(25,26)11-6-13(20(7-11)16(23)24)15(22)21(8-19)10-2-3-10/h1,4-5,10-11,13H,2-3,6-7H2,(H,23,24)/t11-,13+/m1/s1
InChIKeyJLLLPCGDANBRAJ-YPMHNXCESA-N
XLogP1.33
TPSA118.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid (CID 87145272) is (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid is N#CN(C(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2F)CN1C(=O)O)C1CC1.
What is the InChIKey of (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid?
The InChIKey is JLLLPCGDANBRAJ-YPMHNXCESA-N. The full InChI is InChI=1S/C16H15F2N3O5S/c17-9-1-4-14(12(18)5-9)27(25,26)11-6-13(20(7-11)16(23)24)15(22)21(8-19)10-2-3-10/h1,4-5,10-11,13H,2-3,6-7H2,(H,23,24)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid?
(2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid has a molecular weight of 399.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[cyano(cyclopropyl)carbamoyl]-4-(2,4-difluorophenyl)sulfonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87145272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).