[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate

C22H35NO3Si — CID 123274520

IUPAC[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)OC1CC2CC(O[Si](C)(C)C(C)(C)C)C(C1)N2Cc1ccccc1
InChIInChI=1S/C22H35NO3Si/c1-16(24)25-19-12-18-13-21(26-27(5,6)22(2,3)4)20(14-19)23(18)15-17-10-8-7-9-11-17/h7-11,18-21H,12-15H2,1-6H3
InChIKeyBCFPRQFCQYJTNP-UHFFFAOYSA-N
MW389.61 g/mol
LogP4.75
Rot. Bonds5

About [8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate

[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 123274520) has the molecular formula C22H35NO3Si and a molecular weight of 389.61 g/mol. Its IUPAC name is [8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID123274520
Molecular FormulaC22H35NO3Si
Molecular Weight389.61 g/mol
Exact Mass389.24
IUPAC Name[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)OC1CC2CC(O[Si](C)(C)C(C)(C)C)C(C1)N2Cc1ccccc1
InChIInChI=1S/C22H35NO3Si/c1-16(24)25-19-12-18-13-21(26-27(5,6)22(2,3)4)20(14-19)23(18)15-17-10-8-7-9-11-17/h7-11,18-21H,12-15H2,1-6H3
InChIKeyBCFPRQFCQYJTNP-UHFFFAOYSA-N
XLogP4.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 54.75
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

tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 170947422
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 102324960
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
[(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 23247563
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one
CID 171941653
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 71525192
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one
CID 171948430
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride
CID 14762758
[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 139674628

Frequently Asked Questions

What is the IUPAC name of [8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate (CID 123274520) is [8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)OC1CC2CC(O[Si](C)(C)C(C)(C)C)C(C1)N2Cc1ccccc1.
What is the InChIKey of [8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is BCFPRQFCQYJTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3Si/c1-16(24)25-19-12-18-13-21(26-27(5,6)22(2,3)4)20(14-19)23(18)15-17-10-8-7-9-11-17/h7-11,18-21H,12-15H2,1-6H3.
What are the key properties of [8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate?
[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 389.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 123274520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).