1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C28H40F3N3O4S — CID 160973321

About 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 160973321) has the molecular formula C28H40F3N3O4S and a molecular weight of 571.71 g/mol. Its IUPAC name is 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
• PubChem CID: 160973321
• Molecular Formula: C28H40F3N3O4S
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.27
• IUPAC Name: 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
• SMILES: C=CN1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)O.CCCCCCCCCCNC1(C#N)CC1
• InChI: InChI=1S/C14H14F3NO4S.C14H26N2/c1-2-18-8-9(7-11(18)13(19)20)23(21,22)12-6-4-3-5-10(12)14(15,16)17;1-2-3-4-5-6-7-8-9-12-16-14(13-15)10-11-14/h2-6,9,11H,1,7-8H2,(H,19,20);16H,2-12H2,1H3/t9-,11+;/m1./s1
• InChIKey: SYNSSMIBURXKOO-XQKZEKTMSA-N
• XLogP: 5.92
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The IUPAC name of 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 160973321) is 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is C=CN1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)O.CCCCCCCCCCNC1(C#N)CC1.

What is the InChIKey of 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The InChIKey is SYNSSMIBURXKOO-XQKZEKTMSA-N. The full InChI is InChI=1S/C14H14F3NO4S.C14H26N2/c1-2-18-8-9(7-11(18)13(19)20)23(21,22)12-6-4-3-5-10(12)14(15,16)17;1-2-3-4-5-6-7-8-9-12-16-14(13-15)10-11-14/h2-6,9,11H,1,7-8H2,(H,19,20);16H,2-12H2,1H3/t9-,11+;/m1./s1.

What are the key properties of 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 571.71 g/mol, XLogP of 5.92, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(decylamino)cyclopropane-1-carbonitrile;(2S,4R)-1-ethenyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160973321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).