trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate

C21H37NO3Si2 — CID 91704994

IUPACtrimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate
SMILESCCC(C(O[Si](C)(C)C)c1ccc(C(=O)O[Si](C)(C)C)cc1)N1CCCC1
InChIInChI=1S/C21H37NO3Si2/c1-8-19(22-15-9-10-16-22)20(24-26(2,3)4)17-11-13-18(14-12-17)21(23)25-27(5,6)7/h11-14,19-20H,8-10,15-16H2,1-7H3
InChIKeyGHSNXQLJVMPZLH-UHFFFAOYSA-N
MW407.70 g/mol
LogP5.45
Rot. Bonds8

About trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate

trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate (PubChem CID 91704994) has the molecular formula C21H37NO3Si2 and a molecular weight of 407.70 g/mol. Its IUPAC name is trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate.

Molecular Properties

Compound Nametrimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate
PubChem CID91704994
Molecular FormulaC21H37NO3Si2
Molecular Weight407.70 g/mol
Exact Mass407.23
IUPAC Nametrimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate
SMILESCCC(C(O[Si](C)(C)C)c1ccc(C(=O)O[Si](C)(C)C)cc1)N1CCCC1
InChIInChI=1S/C21H37NO3Si2/c1-8-19(22-15-9-10-16-22)20(24-26(2,3)4)17-11-13-18(14-12-17)21(23)25-27(5,6)7/h11-14,19-20H,8-10,15-16H2,1-7H3
InChIKeyGHSNXQLJVMPZLH-UHFFFAOYSA-N
XLogP5.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.70
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[cyano(piperidin-1-yl)methyl]benzoate
CID 43802919
(1S,2S)-1-(3-phenyl-1,2-oxazol-5-yl)-2-pyrrolidin-1-ylbutan-1-ol
CID 139648109
ethyl 4-(4-oxo-2-trimethylsilyloxypent-1-en-3-yl)benzoate
CID 102035260
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 43228442
1-(4-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219356
trimethylsilyl 4-isocyanatobenzoate
CID 637657
ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate
CID 6423083
(2-phenyl-2-pyrrolidin-1-ylethyl) 4-aminobenzoate;hydrochloride
CID 24845460
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 112503867
4-methyl-3-pyrrolidin-1-ylhexanoic acid
CID 64527753

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate?
The IUPAC name of trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate (CID 91704994) is trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate.
What is the SMILES notation for trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate?
The canonical SMILES for trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate is CCC(C(O[Si](C)(C)C)c1ccc(C(=O)O[Si](C)(C)C)cc1)N1CCCC1.
What is the InChIKey of trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate?
The InChIKey is GHSNXQLJVMPZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3Si2/c1-8-19(22-15-9-10-16-22)20(24-26(2,3)4)17-11-13-18(14-12-17)21(23)25-27(5,6)7/h11-14,19-20H,8-10,15-16H2,1-7H3.
What are the key properties of trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate?
trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate has a molecular weight of 407.70 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 4-(2-pyrrolidin-1-yl-1-trimethylsilyloxybutyl)benzoate is sourced from PubChem (CID 91704994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).