ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate

C23H24N2O4 — CID 101242663

IUPACethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate
SMILESCCOC(=O)C1=C2CCCC[C@@H]2[C@H](c2ccccc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24N2O4/c1-2-29-23(26)22-20-11-7-6-10-19(20)21(16-8-4-3-5-9-16)24(22)17-12-14-18(15-13-17)25(27)28/h3-5,8-9,12-15,19,21H,2,6-7,10-11H2,1H3/t19-,21-/m0/s1
InChIKeyRPLKYRIWHYZQHS-FPOVZHCZSA-N
MW392.46 g/mol
LogP5.16
Rot. Bonds5

About ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate

ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate (PubChem CID 101242663) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate
PubChem CID101242663
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nameethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate
SMILESCCOC(=O)C1=C2CCCC[C@@H]2[C@H](c2ccccc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24N2O4/c1-2-29-23(26)22-20-11-7-6-10-19(20)21(16-8-4-3-5-9-16)24(22)17-12-14-18(15-13-17)25(27)28/h3-5,8-9,12-15,19,21H,2,6-7,10-11H2,1H3/t19-,21-/m0/s1
InChIKeyRPLKYRIWHYZQHS-FPOVZHCZSA-N
XLogP5.16
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate with MolForge

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Related Compounds

ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 98375233
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 101100110
methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 135067794
ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate
CID 919564
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl 6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255847
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl (3aR,6S,7S,7aS)-7-formyl-4-hydroxy-6-(4-nitrophenyl)-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
CID 102172979
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate?
The IUPAC name of ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate (CID 101242663) is ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate.
What is the SMILES notation for ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate?
The canonical SMILES for ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate is CCOC(=O)C1=C2CCCC[C@@H]2[C@H](c2ccccc2)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate?
The InChIKey is RPLKYRIWHYZQHS-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-2-29-23(26)22-20-11-7-6-10-19(20)21(16-8-4-3-5-9-16)24(22)17-12-14-18(15-13-17)25(27)28/h3-5,8-9,12-15,19,21H,2,6-7,10-11H2,1H3/t19-,21-/m0/s1.
What are the key properties of ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate?
ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate is sourced from PubChem (CID 101242663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).