2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C30H41NO5Si — CID 142545476

IUPAC2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H41NO5Si/c1-8-34-27(32)26-24-19-21(31(26)28(33)35-29(2,3)4)20-25(24)36-37(30(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,21,24-26H,8,19-20H2,1-7H3/t21-,24+,25+,26-/m0/s1
InChIKeySDFSMIXEHHVVRV-WSZJRCBQSA-N
MW523.75 g/mol
LogP4.89
Rot. Bonds6

About 2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 142545476) has the molecular formula C30H41NO5Si and a molecular weight of 523.75 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID142545476
Molecular FormulaC30H41NO5Si
Molecular Weight523.75 g/mol
Exact Mass523.28
IUPAC Name2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H41NO5Si/c1-8-34-27(32)26-24-19-21(31(26)28(33)35-29(2,3)4)20-25(24)36-37(30(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,21,24-26H,8,19-20H2,1-7H3/t21-,24+,25+,26-/m0/s1
InChIKeySDFSMIXEHHVVRV-WSZJRCBQSA-N
XLogP4.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.75
LogP ≤ 54.89
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 2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 142545476) is 2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is SDFSMIXEHHVVRV-WSZJRCBQSA-N. The full InChI is InChI=1S/C30H41NO5Si/c1-8-34-27(32)26-24-19-21(31(26)28(33)35-29(2,3)4)20-25(24)36-37(30(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,21,24-26H,8,19-20H2,1-7H3/t21-,24+,25+,26-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 523.75 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (1S,3S,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 142545476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).