tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate

C20H23NO2 — CID 11833836

IUPACtert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate
SMILESCN1Cc2ccccc2C1(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H23NO2/c1-19(2,3)23-18(22)20(16-11-6-5-7-12-16)17-13-9-8-10-15(17)14-21(20)4/h5-13H,14H2,1-4H3
InChIKeyUZHCIVREMGFOSF-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate

tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate (PubChem CID 11833836) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate
PubChem CID11833836
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nametert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate
SMILESCN1Cc2ccccc2C1(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H23NO2/c1-19(2,3)23-18(22)20(16-11-6-5-7-12-16)17-13-9-8-10-15(17)14-21(20)4/h5-13H,14H2,1-4H3
InChIKeyUZHCIVREMGFOSF-UHFFFAOYSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate (CID 11833836) is tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate is CN1Cc2ccccc2C1(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate?
The InChIKey is UZHCIVREMGFOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-19(2,3)23-18(22)20(16-11-6-5-7-12-16)17-13-9-8-10-15(17)14-21(20)4/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate?
tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-1-phenyl-3H-isoindole-1-carboxylate is sourced from PubChem (CID 11833836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).