tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate

C26H27Cl2NO3 — CID 58952405

IUPACtert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
SMILESCC1=C[C@@H]2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl2NO3/c1-15-13-20-21(14-29(24(20)30)25(31)32-26(2,3)4)23(17-7-11-19(28)12-8-17)22(15)16-5-9-18(27)10-6-16/h5-13,20-23H,14H2,1-4H3/t20-,21+,22-,23+/m0/s1
InChIKeyBRTOYPHTOQCAOS-GSPCLOLRSA-N
MW472.41 g/mol
LogP6.83
Rot. Bonds2

About tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate

tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate (PubChem CID 58952405) has the molecular formula C26H27Cl2NO3 and a molecular weight of 472.41 g/mol. Its IUPAC name is tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
PubChem CID58952405
Molecular FormulaC26H27Cl2NO3
Molecular Weight472.41 g/mol
Exact Mass471.14
IUPAC Nametert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
SMILESCC1=C[C@@H]2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H27Cl2NO3/c1-15-13-20-21(14-29(24(20)30)25(31)32-26(2,3)4)23(17-7-11-19(28)12-8-17)22(15)16-5-9-18(27)10-6-16/h5-13,20-23H,14H2,1-4H3/t20-,21+,22-,23+/m0/s1
InChIKeyBRTOYPHTOQCAOS-GSPCLOLRSA-N
XLogP6.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952066
tert-butyl (3aS,6R,7S,7aS)-6-(4-chloro-2-methoxyphenyl)-7-(4-chlorophenyl)-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952382
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 10357179
tert-butyl 3-(4-chlorophenyl)-2,3-dihydropyrrole-1-carboxylate
CID 101053309
(1S,5R,6S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 139468938
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 90964644
tert-butyl 4-(4-aminophenyl)-2-oxopyrrolidine-1-carboxylate
CID 171624590
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 141120401
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate (CID 58952405) is tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate is CC1=C[C@@H]2C(=O)N(C(=O)OC(C)(C)C)C[C@H]2[C@@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
The InChIKey is BRTOYPHTOQCAOS-GSPCLOLRSA-N. The full InChI is InChI=1S/C26H27Cl2NO3/c1-15-13-20-21(14-29(24(20)30)25(31)32-26(2,3)4)23(17-7-11-19(28)12-8-17)22(15)16-5-9-18(27)10-6-16/h5-13,20-23H,14H2,1-4H3/t20-,21+,22-,23+/m0/s1.
What are the key properties of tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate?
tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate has a molecular weight of 472.41 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate is sourced from PubChem (CID 58952405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).