benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

C19H21NO4 — CID 10616176

IUPACbenzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESCO[C@H]1CCC[C@@H]2C1=C(C(=O)OCc1ccccc1)N1C(=O)C[C@@H]21
InChIInChI=1S/C19H21NO4/c1-23-15-9-5-8-13-14-10-16(21)20(14)18(17(13)15)19(22)24-11-12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeyPDEPVGPHNRLWJU-KKUMJFAQSA-N
MW327.38 g/mol
LogP2.41
Rot. Bonds4

About benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate

benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (PubChem CID 10616176) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
PubChem CID10616176
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namebenzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
SMILESCO[C@H]1CCC[C@@H]2C1=C(C(=O)OCc1ccccc1)N1C(=O)C[C@@H]21
InChIInChI=1S/C19H21NO4/c1-23-15-9-5-8-13-14-10-16(21)20(14)18(17(13)15)19(22)24-11-12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeyPDEPVGPHNRLWJU-KKUMJFAQSA-N
XLogP2.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Benzyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 44338390
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CID 134924045
benzyl (2S,4S)-2-tert-butyl-4-(cyclohexylmethyl)-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
CID 154721107
benzhydryl 2-[(3R)-2-acetyloxy-3-[(1R)-1-fluoroethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 13799858
tert-butyl (2S)-2-[(3R,4S)-2-oxo-4-phenyl-3-phenylmethoxyazetidin-1-yl]propanoate
CID 13433758
benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134884198
benzhydryl (6R,7R)-7-amino-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134926430
2-O-benzyl 1-O-tert-butyl (2S,4E)-4-(1-ethoxy-1-oxopropan-2-ylidene)azetidine-1,2-dicarboxylate
CID 134984238
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068303
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068304
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068319
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068329

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The IUPAC name of benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (CID 10616176) is benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.
What is the SMILES notation for benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The canonical SMILES for benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is CO[C@H]1CCC[C@@H]2C1=C(C(=O)OCc1ccccc1)N1C(=O)C[C@@H]21.
What is the InChIKey of benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The InChIKey is PDEPVGPHNRLWJU-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-15-9-5-8-13-14-10-16(21)20(14)18(17(13)15)19(22)24-11-12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate is sourced from PubChem (CID 10616176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).