[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane

C17H28N4OSi — CID 10903712

IUPAC[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CN(Cc2ccccc2)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C17H28N4OSi/c1-17(2,3)23(4,5)22-16-13-21(12-15(16)19-20-18)11-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16+/m1/s1
InChIKeyDYMIASGZFFLSDJ-CVEARBPZSA-N
MW332.52 g/mol
LogP4.57
Rot. Bonds5

About [(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane

[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10903712) has the molecular formula C17H28N4OSi and a molecular weight of 332.52 g/mol. Its IUPAC name is [(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10903712
Molecular FormulaC17H28N4OSi
Molecular Weight332.52 g/mol
Exact Mass332.20
IUPAC Name[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CN(Cc2ccccc2)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C17H28N4OSi/c1-17(2,3)23(4,5)22-16-13-21(12-15(16)19-20-18)11-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16+/m1/s1
InChIKeyDYMIASGZFFLSDJ-CVEARBPZSA-N
XLogP4.57
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S)-1-benzyl-5-(fluoromethyl)pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 135010273
(3S,4S)-1-Benzyl-4-[(tert-butyldimethylsilyl)oxy]pyrrolidin-3-ol
CID 10542787
(trans)-4-Azido-1-benzyl-pyrrolidin-3-ol
CID 14612533
(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3,4-difluorophenyl)-N-methylethanamine
CID 123782806
(S)-2-((S)-3-((tert-butyldimethylsilyl)oxy)pyrrolidin-1-yl)-1-(3-fluorophenyl)-N-methylethanamine
CID 123855090
(1S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3,5-difluorophenyl)-N-methylethanamine
CID 123860505
(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3,5-difluorophenyl)-N-methylethanamine
CID 140763328
(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3,4-difluorophenyl)-N-methylethanamine
CID 140763374
tert-butyl-[(3R)-5-(2,5-difluorophenyl)-1-ethylpyrrolidin-3-yl]oxy-dimethylsilane
CID 173511491
(1S)-2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine
CID 173566834
2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine
CID 173779956
(3S,4S)-1-Benzyl-3,4-bis((tert-butyldimethylsilyl)oxy)pyrrolidine
CID 15101628

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane (CID 10903712) is [(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1CN(Cc2ccccc2)C[C@H]1N=[N+]=[N-].
What is the InChIKey of [(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is DYMIASGZFFLSDJ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H28N4OSi/c1-17(2,3)23(4,5)22-16-13-21(12-15(16)19-20-18)11-14-9-7-6-8-10-14/h6-10,15-16H,11-13H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of [(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
[(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 332.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-azido-1-benzylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10903712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).