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

C35H42B2F3NO4 — CID 67237514

IUPAC(2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine
SMILESCC1(C)OB(c2ccc([C@@H]3CC[C@@H](c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)N3c3ccc(C(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C35H42B2F3NO4/c1-31(2)32(3,4)43-36(42-31)26-15-9-23(10-16-26)29-21-22-30(41(29)28-19-13-25(14-20-28)35(38,39)40)24-11-17-27(18-12-24)37-44-33(5,6)34(7,8)45-37/h9-20,29-30H,21-22H2,1-8H3/t29-,30-/m0/s1
InChIKeyIYMRQLFCMHJEQK-KYJUHHDHSA-N
MW619.34 g/mol
LogP7.39
Rot. Bonds5

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

(2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 67237514) has the molecular formula C35H42B2F3NO4 and a molecular weight of 619.34 g/mol. Its IUPAC name is (2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name(2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID67237514
Molecular FormulaC35H42B2F3NO4
Molecular Weight619.34 g/mol
Exact Mass619.33
IUPAC Name(2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine
SMILESCC1(C)OB(c2ccc([C@@H]3CC[C@@H](c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)N3c3ccc(C(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C35H42B2F3NO4/c1-31(2)32(3,4)43-36(42-31)26-15-9-23(10-16-26)29-21-22-30(41(29)28-19-13-25(14-20-28)35(38,39)40)24-11-17-27(18-12-24)37-44-33(5,6)34(7,8)45-37/h9-20,29-30H,21-22H2,1-8H3/t29-,30-/m0/s1
InChIKeyIYMRQLFCMHJEQK-KYJUHHDHSA-N
XLogP7.39
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.34
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of (2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine (CID 67237514) is (2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for (2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for (2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine is CC1(C)OB(c2ccc([C@@H]3CC[C@@H](c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)N3c3ccc(C(F)(F)F)cc3)cc2)OC1(C)C.
What is the InChIKey of (2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is IYMRQLFCMHJEQK-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H42B2F3NO4/c1-31(2)32(3,4)43-36(42-31)26-15-9-23(10-16-26)29-21-22-30(41(29)28-19-13-25(14-20-28)35(38,39)40)24-11-17-27(18-12-24)37-44-33(5,6)34(7,8)45-37/h9-20,29-30H,21-22H2,1-8H3/t29-,30-/m0/s1.
What are the key properties of (2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine?
(2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 619.34 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 67237514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).