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

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

methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 10525113) has the molecular formula C23H35NO3Si and a molecular weight of 401.62 g/mol. Its IUPAC name is methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID	10525113
Molecular Formula	C23H35NO3Si
Molecular Weight	401.62 g/mol
Exact Mass	401.24
IUPAC Name	methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILES	COC(=O)C1=C(c2ccc(C)cc2)C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N2C
InChI	InChI=1S/C23H35NO3Si/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/h9-12,17,19,21H,13-14H2,1-8H3/t17-,19+,21-/m1/s1
InChIKey	QRENKLHYSBXEHF-SLYNCCJLSA-N
XLogP	4.79
TPSA	38.77 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The IUPAC name of methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 10525113) is methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

What is the SMILES notation for methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(C)cc2)C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N2C.

What is the InChIKey of methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The InChIKey is QRENKLHYSBXEHF-SLYNCCJLSA-N. The full InChI is InChI=1S/C23H35NO3Si/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/h9-12,17,19,21H,13-14H2,1-8H3/t17-,19+,21-/m1/s1.

What are the key properties of methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 401.62 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10525113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).