tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate

C21H24N2O3 — CID 174917332

IUPACtert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(=O)c1ccc2c(c1-c1ccccc1N)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H24N2O3/c1-13(24)15-10-9-14-11-23(20(25)26-21(2,3)4)12-17(14)19(15)16-7-5-6-8-18(16)22/h5-10H,11-12,22H2,1-4H3
InChIKeyRZGBFSGOISOIAD-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 174917332) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID174917332
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nametert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(=O)c1ccc2c(c1-c1ccccc1N)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H24N2O3/c1-13(24)15-10-9-14-11-23(20(25)26-21(2,3)4)12-17(14)19(15)16-7-5-6-8-18(16)22/h5-10H,11-12,22H2,1-4H3
InChIKeyRZGBFSGOISOIAD-UHFFFAOYSA-N
XLogP4.39
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 121283517
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 171854726
tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 130430942
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate (CID 174917332) is tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate is CC(=O)c1ccc2c(c1-c1ccccc1N)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is RZGBFSGOISOIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13(24)15-10-9-14-11-23(20(25)26-21(2,3)4)12-17(14)19(15)16-7-5-6-8-18(16)22/h5-10H,11-12,22H2,1-4H3.
What are the key properties of tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyl-4-(2-aminophenyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 174917332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).