tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C24H25NO3 — CID 10785704

IUPACtert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1[C@H](c1ccccc1)C(=O)[C@@H]2c1ccccc1
InChIInChI=1S/C24H25NO3/c1-24(2,3)28-23(27)25-18-14-15-19(25)21(17-12-8-5-9-13-17)22(26)20(18)16-10-6-4-7-11-16/h4-15,18-21H,1-3H3/t18-,19+,20-,21+
InChIKeyRXNMRCQOOHBRDF-FXELSEDVSA-N
MW375.47 g/mol
LogP4.68
Rot. Bonds2

About tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 10785704) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID10785704
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Nametert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1[C@H](c1ccccc1)C(=O)[C@@H]2c1ccccc1
InChIInChI=1S/C24H25NO3/c1-24(2,3)28-23(27)25-18-14-15-19(25)21(17-12-8-5-9-13-17)22(26)20(18)16-10-6-4-7-11-16/h4-15,18-21H,1-3H3/t18-,19+,20-,21+
InChIKeyRXNMRCQOOHBRDF-FXELSEDVSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
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CID 23372153
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438
tert-butyl (1S,2R,5S)-2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 102276867
tert-butyl 2-dimethoxyphosphoryl-3-oxo-5-phenylpyrrolidine-1-carboxylate
CID 72962244
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 101399997
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
CID 56934741
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
(2R,4S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-diphenyl-1,3-oxazolidine-5-carboxylic acid
CID 57172528

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 10785704) is tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1[C@H](c1ccccc1)C(=O)[C@@H]2c1ccccc1.
What is the InChIKey of tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is RXNMRCQOOHBRDF-FXELSEDVSA-N. The full InChI is InChI=1S/C24H25NO3/c1-24(2,3)28-23(27)25-18-14-15-19(25)21(17-12-8-5-9-13-17)22(26)20(18)16-10-6-4-7-11-16/h4-15,18-21H,1-3H3/t18-,19+,20-,21+.
What are the key properties of tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 10785704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).