tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate

C24H25NO4 — CID 101099824

IUPACtert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate
SMILESCOc1ccc([C@H]2[C@@H]3C=Cc4ccccc4[C@@H]3C(=O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H25NO4/c1-24(2,3)29-23(27)25-21(16-9-12-17(28-4)13-10-16)19-14-11-15-7-5-6-8-18(15)20(19)22(25)26/h5-14,19-21H,1-4H3/t19-,20+,21+/m1/s1
InChIKeyGZQZGSNYQHJSBA-HKBOAZHASA-N
MW391.47 g/mol
LogP4.94
Rot. Bonds2

About tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate

tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate (PubChem CID 101099824) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate
PubChem CID101099824
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Nametert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate
SMILESCOc1ccc([C@H]2[C@@H]3C=Cc4ccccc4[C@@H]3C(=O)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H25NO4/c1-24(2,3)29-23(27)25-21(16-9-12-17(28-4)13-10-16)19-14-11-15-7-5-6-8-18(15)20(19)22(25)26/h5-14,19-21H,1-4H3/t19-,20+,21+/m1/s1
InChIKeyGZQZGSNYQHJSBA-HKBOAZHASA-N
XLogP4.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-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

tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate
CID 102343189
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (3aR,9bS)-2,3-bis(phenylmethoxymethyl)-3a,9b-dihydrobenzo[g]indole-1-carboxylate
CID 24806308
ditert-butyl (1S,2R,3R,12S,14R,15S)-13,22-diazahexacyclo[13.6.1.02,14.03,12.06,11.016,21]docosa-4,6,8,10,16,18,20-heptaene-13,22-dicarboxylate
CID 101441289
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl (4S)-3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 143371339
tert-butyl 3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 11988555
tert-butyl (3R)-3-(4-methoxyphenyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 154717007
ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231607
tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 134944886
1-tert-butyl-3-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102287455

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate?
The IUPAC name of tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate (CID 101099824) is tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate is COc1ccc([C@H]2[C@@H]3C=Cc4ccccc4[C@@H]3C(=O)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate?
The InChIKey is GZQZGSNYQHJSBA-HKBOAZHASA-N. The full InChI is InChI=1S/C24H25NO4/c1-24(2,3)29-23(27)25-21(16-9-12-17(28-4)13-10-16)19-14-11-15-7-5-6-8-18(15)20(19)22(25)26/h5-14,19-21H,1-4H3/t19-,20+,21+/m1/s1.
What are the key properties of tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate?
tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3aR,9bR)-3-(4-methoxyphenyl)-1-oxo-3a,9b-dihydro-3H-benzo[e]isoindole-2-carboxylate is sourced from PubChem (CID 101099824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).