(2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

C36H46B2FNO6 — CID 67236526

IUPAC(2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCO[C@H]1[C@H](OC)[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N(c2ccc(F)cc2)[C@H]1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C36H46B2FNO6/c1-33(2)34(3,4)44-37(43-33)25-15-11-23(12-16-25)29-31(41-9)32(42-10)30(40(29)28-21-19-27(39)20-22-28)24-13-17-26(18-14-24)38-45-35(5,6)36(7,8)46-38/h11-22,29-32H,1-10H3/t29-,30-,31+,32+/m0/s1
InChIKeyWBOSHDFWNFUEEK-GASGPIRDSA-N
MW629.39 g/mol
LogP5.76
Rot. Bonds7

About (2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

(2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (PubChem CID 67236526) has the molecular formula C36H46B2FNO6 and a molecular weight of 629.39 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
PubChem CID67236526
Molecular FormulaC36H46B2FNO6
Molecular Weight629.39 g/mol
Exact Mass629.35
IUPAC Name(2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCO[C@H]1[C@H](OC)[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N(c2ccc(F)cc2)[C@H]1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C36H46B2FNO6/c1-33(2)34(3,4)44-37(43-33)25-15-11-23(12-16-25)29-31(41-9)32(42-10)30(40(29)28-21-19-27(39)20-22-28)24-13-17-26(18-14-24)38-45-35(5,6)36(7,8)46-38/h11-22,29-32H,1-10H3/t29-,30-,31+,32+/m0/s1
InChIKeyWBOSHDFWNFUEEK-GASGPIRDSA-N
XLogP5.76
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.39
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The IUPAC name of (2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (CID 67236526) is (2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for (2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for (2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is CO[C@H]1[C@H](OC)[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N(c2ccc(F)cc2)[C@H]1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of (2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The InChIKey is WBOSHDFWNFUEEK-GASGPIRDSA-N. The full InChI is InChI=1S/C36H46B2FNO6/c1-33(2)34(3,4)44-37(43-33)25-15-11-23(12-16-25)29-31(41-9)32(42-10)30(40(29)28-21-19-27(39)20-22-28)24-13-17-26(18-14-24)38-45-35(5,6)36(7,8)46-38/h11-22,29-32H,1-10H3/t29-,30-,31+,32+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
(2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine has a molecular weight of 629.39 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-(4-fluorophenyl)-3,4-dimethoxy-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 67236526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).