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

C19H21NO4 — CID 10758580

IUPACbenzyl (5R,8aS,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-/m1/s1
InChIKeyPDEPVGPHNRLWJU-QLFBSQMISA-N
MW327.38 g/mol
LogP2.41
Rot. Bonds4

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

benzyl (5R,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (PubChem CID 10758580) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is benzyl (5R,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
PubChem CID10758580
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namebenzyl (5R,8aS,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-/m1/s1
InChIKeyPDEPVGPHNRLWJU-QLFBSQMISA-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 (5R,8aS,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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Related Compounds

benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10894009
benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate
CID 10571794
benzyl (1S,5R,8aS,8bR)-5-methoxy-1-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10578592
benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 123501088
(4-methoxyphenyl)methyl (2S,7R,8S,10R,11R)-12-oxo-11-[(2-phenylacetyl)amino]-9-thia-13-azatetracyclo[6.6.0.02,7.010,13]tetradec-1(14)-ene-14-carboxylate
CID 10720712
5-[[(3S)-1-benzylpyrrolidin-3-yl]sulfanylmethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 139781612
benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22821436
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131712683
5-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 69000803
trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
CID 66881534
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308

Frequently Asked Questions

What is the IUPAC name of benzyl (5R,8aS,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 (5R,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate (CID 10758580) is benzyl (5R,8aS,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 (5R,8aS,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 (5R,8aS,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 (5R,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
The InChIKey is PDEPVGPHNRLWJU-QLFBSQMISA-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-/m1/s1.
What are the key properties of benzyl (5R,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate?
benzyl (5R,8aS,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 (5R,8aS,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 10758580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).