tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

C18H21F5N2O5 — CID 86614206

About tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 86614206) has the molecular formula C18H21F5N2O5 and a molecular weight of 440.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 86614206
• Molecular Formula: C18H21F5N2O5
• Molecular Weight: 440.37 g/mol
• Exact Mass: 440.14
• IUPAC Name: tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1COc1cc([N+](=O)[O-])ccc1C(F)(F)C(F)(F)F
• InChI: InChI=1S/C18H21F5N2O5/c1-16(2,3)30-15(26)24-8-4-5-12(24)10-29-14-9-11(25(27)28)6-7-13(14)17(19,20)18(21,22)23/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m0/s1
• InChIKey: OKMYDSUQBOCYDT-LBPRGKRZSA-N
• XLogP: 5.03
• TPSA: 81.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.37
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 86614206) is tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cc([N+](=O)[O-])ccc1C(F)(F)C(F)(F)F.

What is the InChIKey of tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?

The InChIKey is OKMYDSUQBOCYDT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21F5N2O5/c1-16(2,3)30-15(26)24-8-4-5-12(24)10-29-14-9-11(25(27)28)6-7-13(14)17(19,20)18(21,22)23/h6-7,9,12H,4-5,8,10H2,1-3H3/t12-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 440.37 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86614206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).