1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

C28H30BFN2O4 — CID 67236660

IUPAC1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(C3CCC(c4ccc([N+](=O)[O-])cc4)N3c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C28H30BFN2O4/c1-27(2)28(3,4)36-29(35-27)21-9-5-19(6-10-21)25-17-18-26(20-7-13-24(14-8-20)32(33)34)31(25)23-15-11-22(30)12-16-23/h5-16,25-26H,17-18H2,1-4H3
InChIKeyARILLDGMOPAAMR-UHFFFAOYSA-N
MW488.37 g/mol
LogP6.12
Rot. Bonds5

About 1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (PubChem CID 67236660) has the molecular formula C28H30BFN2O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
PubChem CID67236660
Molecular FormulaC28H30BFN2O4
Molecular Weight488.37 g/mol
Exact Mass488.23
IUPAC Name1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(C3CCC(c4ccc([N+](=O)[O-])cc4)N3c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C28H30BFN2O4/c1-27(2)28(3,4)36-29(35-27)21-9-5-19(6-10-21)25-17-18-26(20-7-13-24(14-8-20)32(33)34)31(25)23-15-11-22(30)12-16-23/h5-16,25-26H,17-18H2,1-4H3
InChIKeyARILLDGMOPAAMR-UHFFFAOYSA-N
XLogP6.12
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The IUPAC name of 1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (CID 67236660) is 1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for 1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is CC1(C)OB(c2ccc(C3CCC(c4ccc([N+](=O)[O-])cc4)N3c3ccc(F)cc3)cc2)OC1(C)C.
What is the InChIKey of 1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The InChIKey is ARILLDGMOPAAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BFN2O4/c1-27(2)28(3,4)36-29(35-27)21-9-5-19(6-10-21)25-17-18-26(20-7-13-24(14-8-20)32(33)34)31(25)23-15-11-22(30)12-16-23/h5-16,25-26H,17-18H2,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine has a molecular weight of 488.37 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(4-nitrophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 67236660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).