(2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate

C18H21F3N2O6S — CID 87454916

IUPAC(2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
SMILESCC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2NCCC2C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C18H21F3N2O6S/c1-9(2)30(27,28)14-5-4-11(23-10(3)24)8-13(14)15-12(6-7-22-15)16(25)29-17(26)18(19,20)21/h4-5,8-9,12,15,22H,6-7H2,1-3H3,(H,23,24)
InChIKeyRAYZMIHMNWLHPC-UHFFFAOYSA-N
MW450.44 g/mol
LogP2.11
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate

(2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 87454916) has the molecular formula C18H21F3N2O6S and a molecular weight of 450.44 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
PubChem CID87454916
Molecular FormulaC18H21F3N2O6S
Molecular Weight450.44 g/mol
Exact Mass450.11
IUPAC Name(2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
SMILESCC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2NCCC2C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C18H21F3N2O6S/c1-9(2)30(27,28)14-5-4-11(23-10(3)24)8-13(14)15-12(6-7-22-15)16(25)29-17(26)18(19,20)21/h4-5,8-9,12,15,22H,6-7H2,1-3H3,(H,23,24)
InChIKeyRAYZMIHMNWLHPC-UHFFFAOYSA-N
XLogP2.11
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate (CID 87454916) is (2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate is CC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2NCCC2C(=O)OC(=O)C(F)(F)F)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is RAYZMIHMNWLHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O6S/c1-9(2)30(27,28)14-5-4-11(23-10(3)24)8-13(14)15-12(6-7-22-15)16(25)29-17(26)18(19,20)21/h4-5,8-9,12,15,22H,6-7H2,1-3H3,(H,23,24).
What are the key properties of (2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate?
(2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 450.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-(5-acetamido-2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 87454916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).