benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H37NO5Si — CID 123932151

IUPACbenzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)CC1CC2CC(O[Si](C)(C)C(C)(C)C)C(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H37NO5Si/c1-24(2,3)31(5,6)30-21-15-19-12-18(14-22(26)28-4)13-20(21)25(19)23(27)29-16-17-10-8-7-9-11-17/h7-11,18-21H,12-16H2,1-6H3
InChIKeyRRQBJCNRHYFFAV-UHFFFAOYSA-N
MW447.65 g/mol
LogP5.13
Rot. Bonds6

About benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 123932151) has the molecular formula C24H37NO5Si and a molecular weight of 447.65 g/mol. Its IUPAC name is benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID123932151
Molecular FormulaC24H37NO5Si
Molecular Weight447.65 g/mol
Exact Mass447.24
IUPAC Namebenzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)CC1CC2CC(O[Si](C)(C)C(C)(C)C)C(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H37NO5Si/c1-24(2,3)31(5,6)30-21-15-19-12-18(14-22(26)28-4)13-20(21)25(19)23(27)29-16-17-10-8-7-9-11-17/h7-11,18-21H,12-16H2,1-6H3
InChIKeyRRQBJCNRHYFFAV-UHFFFAOYSA-N
XLogP5.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 123932151) is benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)CC1CC2CC(O[Si](C)(C)C(C)(C)C)C(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RRQBJCNRHYFFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5Si/c1-24(2,3)31(5,6)30-21-15-19-12-18(14-22(26)28-4)13-20(21)25(19)23(27)29-16-17-10-8-7-9-11-17/h7-11,18-21H,12-16H2,1-6H3.
What are the key properties of benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 447.65 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 123932151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).