[(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane

C27H49NOSi — CID 11362468

IUPAC[(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCCCCCCC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)N1C
InChIInChI=1S/C27H49NOSi/c1-8-9-10-11-12-13-17-20-24-22-26(29-30(6,7)27(2,3)4)25(28(24)5)21-23-18-15-14-16-19-23/h14-16,18-19,24-26H,8-13,17,20-22H2,1-7H3/t24-,25+,26+/m1/s1
InChIKeyQEUOUIXZKLQVDV-ZNZIZOMTSA-N
MW431.78 g/mol
LogP7.83
Rot. Bonds12

About [(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane

[(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11362468) has the molecular formula C27H49NOSi and a molecular weight of 431.78 g/mol. Its IUPAC name is [(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11362468
Molecular FormulaC27H49NOSi
Molecular Weight431.78 g/mol
Exact Mass431.36
IUPAC Name[(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCCCCCCC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)N1C
InChIInChI=1S/C27H49NOSi/c1-8-9-10-11-12-13-17-20-24-22-26(29-30(6,7)27(2,3)4)25(28(24)5)21-23-18-15-14-16-19-23/h14-16,18-19,24-26H,8-13,17,20-22H2,1-7H3/t24-,25+,26+/m1/s1
InChIKeyQEUOUIXZKLQVDV-ZNZIZOMTSA-N
XLogP7.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.78
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol
CID 102367581
(4R,6R)-4-benzyl-6-dodecyl-1-hydroxypiperidin-2-one
CID 54360295
(2S,3S,5R)-2-[(4-methoxyphenyl)methyl]-1-methyl-5-nonylpyrrolidin-3-ol
CID 102188992
benzyl (2S,3R,4R,5R)-3-benzoyloxy-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-nonylpyrrolidine-1-carboxylate
CID 11039665
2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol
CID 163117310
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-phenylmethoxycyclohexyl]oxy-dimethylsilane
CID 67591786
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
[(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 15724661
[(2R,3R,5R)-5-benzyl-2-prop-2-enyloxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 42643409
2-benzyl-1-octylaziridine
CID 102467094
(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol
CID 101116684
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane (CID 11362468) is [(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane is CCCCCCCCC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)N1C.
What is the InChIKey of [(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is QEUOUIXZKLQVDV-ZNZIZOMTSA-N. The full InChI is InChI=1S/C27H49NOSi/c1-8-9-10-11-12-13-17-20-24-22-26(29-30(6,7)27(2,3)4)25(28(24)5)21-23-18-15-14-16-19-23/h14-16,18-19,24-26H,8-13,17,20-22H2,1-7H3/t24-,25+,26+/m1/s1.
What are the key properties of [(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
[(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 431.78 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11362468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).