8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C24H41NO7Si — CID 10719637

IUPAC8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H41NO7Si/c1-11-29-20(26)15(2)30-21(27)19-17-13-12-16(25(17)22(28)31-23(3,4)5)14-18(19)32-33(9,10)24(6,7)8/h15-17H,11-14H2,1-10H3/t15-,16-,17+/m0/s1
InChIKeyPKVDXWPFOPUJPB-YESZJQIVSA-N
MW483.68 g/mol
LogP4.93
Rot. Bonds6

About 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 10719637) has the molecular formula C24H41NO7Si and a molecular weight of 483.68 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID10719637
Molecular FormulaC24H41NO7Si
Molecular Weight483.68 g/mol
Exact Mass483.27
IUPAC Name8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H41NO7Si/c1-11-29-20(26)15(2)30-21(27)19-17-13-12-16(25(17)22(28)31-23(3,4)5)14-18(19)32-33(9,10)24(6,7)8/h15-17H,11-14H2,1-10H3/t15-,16-,17+/m0/s1
InChIKeyPKVDXWPFOPUJPB-YESZJQIVSA-N
XLogP4.93
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 134940191
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10665762
12-O-tert-butyl 11-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,8S)-10-[tert-butyl(dimethyl)silyl]oxy-12-azatricyclo[6.3.1.01,6]dodeca-6,10-diene-11,12-dicarboxylate
CID 10792702
1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11124733
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 54684559
8-O-tert-butyl 2-O-methyl (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 102381976

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 10719637) is 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is CCOC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is PKVDXWPFOPUJPB-YESZJQIVSA-N. The full InChI is InChI=1S/C24H41NO7Si/c1-11-29-20(26)15(2)30-21(27)19-17-13-12-16(25(17)22(28)31-23(3,4)5)14-18(19)32-33(9,10)24(6,7)8/h15-17H,11-14H2,1-10H3/t15-,16-,17+/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate has a molecular weight of 483.68 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 10719637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).