2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one

C34H38N2O2Si — CID 132539589

IUPAC2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC(C)C(NCc1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1O)C(=O)N1CCCC1
InChIInChI=1S/C34H38N2O2Si/c1-26(2)32(34(38)36-23-12-13-24-36)35-25-27-15-14-22-31(33(27)37)39(28-16-6-3-7-17-28,29-18-8-4-9-19-29)30-20-10-5-11-21-30/h3-11,14-22,26,32,35,37H,12-13,23-25H2,1-2H3
InChIKeyMDMVYGNTRBWMBK-UHFFFAOYSA-N
MW534.78 g/mol
LogP3.51
Rot. Bonds9

About 2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one

2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 132539589) has the molecular formula C34H38N2O2Si and a molecular weight of 534.78 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID132539589
Molecular FormulaC34H38N2O2Si
Molecular Weight534.78 g/mol
Exact Mass534.27
IUPAC Name2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC(C)C(NCc1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1O)C(=O)N1CCCC1
InChIInChI=1S/C34H38N2O2Si/c1-26(2)32(34(38)36-23-12-13-24-36)35-25-27-15-14-22-31(33(27)37)39(28-16-6-3-7-17-28,29-18-8-4-9-19-29)30-20-10-5-11-21-30/h3-11,14-22,26,32,35,37H,12-13,23-25H2,1-2H3
InChIKeyMDMVYGNTRBWMBK-UHFFFAOYSA-N
XLogP3.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.78
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one (CID 132539589) is 2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one is CC(C)C(NCc1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1O)C(=O)N1CCCC1.
What is the InChIKey of 2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is MDMVYGNTRBWMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O2Si/c1-26(2)32(34(38)36-23-12-13-24-36)35-25-27-15-14-22-31(33(27)37)39(28-16-6-3-7-17-28,29-18-8-4-9-19-29)30-20-10-5-11-21-30/h3-11,14-22,26,32,35,37H,12-13,23-25H2,1-2H3.
What are the key properties of 2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one?
2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 534.78 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-triphenylsilylphenyl)methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 132539589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).