tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane

C31H48BNO3Si — CID 154712402

IUPACtert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane
SMILESC[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCN1
InChIInChI=1S/C31H48BNO3Si/c1-24(28(27-20-15-22-33-27)32-35-30(5,6)31(7,8)36-32)21-23-34-37(29(2,3)4,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,24,27-28,33H,15,20-23H2,1-8H3/t24-,27+,28-/m1/s1
InChIKeyZJLRLGIUFPIADZ-FQLPYIGMSA-N
MW521.63 g/mol
LogP5.80
Rot. Bonds9

About tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane

tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane (PubChem CID 154712402) has the molecular formula C31H48BNO3Si and a molecular weight of 521.63 g/mol. Its IUPAC name is tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane
PubChem CID154712402
Molecular FormulaC31H48BNO3Si
Molecular Weight521.63 g/mol
Exact Mass521.35
IUPAC Nametert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane
SMILESC[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCN1
InChIInChI=1S/C31H48BNO3Si/c1-24(28(27-20-15-22-33-27)32-35-30(5,6)31(7,8)36-32)21-23-34-37(29(2,3)4,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,24,27-28,33H,15,20-23H2,1-8H3/t24-,27+,28-/m1/s1
InChIKeyZJLRLGIUFPIADZ-FQLPYIGMSA-N
XLogP5.80
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]hex-5-enoxy]-diphenylsilane
CID 154712403
Tert-butyl-dimethyl-[2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]silane
CID 156727664
Tert-butyl-dimethyl-[2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-yl]ethoxy]silane
CID 162786485
4-[(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]butan-1-ol
CID 102297275

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane (CID 154712402) is tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane is C[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCN1.
What is the InChIKey of tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane?
The InChIKey is ZJLRLGIUFPIADZ-FQLPYIGMSA-N. The full InChI is InChI=1S/C31H48BNO3Si/c1-24(28(27-20-15-22-33-27)32-35-30(5,6)31(7,8)36-32)21-23-34-37(29(2,3)4,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,24,27-28,33H,15,20-23H2,1-8H3/t24-,27+,28-/m1/s1.
What are the key properties of tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane?
tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane has a molecular weight of 521.63 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4R)-3-methyl-4-[(2S)-pyrrolidin-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butoxy]-diphenylsilane is sourced from PubChem (CID 154712402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).