methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C23H37NO3Si — CID 10644879

IUPACmethyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H]1c1ccc(C)cc1)N2C
InChIInChI=1S/C23H37NO3Si/c1-15-9-11-16(12-10-15)18-13-17-14-19(27-28(7,8)23(2,3)4)21(24(17)5)20(18)22(25)26-6/h9-12,17-21H,13-14H2,1-8H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyUPAYNJJYCQPRHU-NXNFSMPISA-N
MW403.64 g/mol
LogP4.73
Rot. Bonds4

About methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10644879) has the molecular formula C23H37NO3Si and a molecular weight of 403.64 g/mol. Its IUPAC name is methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10644879
Molecular FormulaC23H37NO3Si
Molecular Weight403.64 g/mol
Exact Mass403.25
IUPAC Namemethyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H]1c1ccc(C)cc1)N2C
InChIInChI=1S/C23H37NO3Si/c1-15-9-11-16(12-10-15)18-13-17-14-19(27-28(7,8)23(2,3)4)21(24(17)5)20(18)22(25)26-6/h9-12,17-21H,13-14H2,1-8H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyUPAYNJJYCQPRHU-NXNFSMPISA-N
XLogP4.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.64
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10644879) is methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H]1c1ccc(C)cc1)N2C.
What is the InChIKey of methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is UPAYNJJYCQPRHU-NXNFSMPISA-N. The full InChI is InChI=1S/C23H37NO3Si/c1-15-9-11-16(12-10-15)18-13-17-14-19(27-28(7,8)23(2,3)4)21(24(17)5)20(18)22(25)26-6/h9-12,17-21H,13-14H2,1-8H3/t17-,18+,19+,20+,21-/m1/s1.
What are the key properties of methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 403.64 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10644879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).