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

C29H30N2O9 — CID 10578592

IUPACbenzyl (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
SMILESCO[C@@H]1CCC[C@H]2C1=C(C(=O)OCc1ccccc1)N1C(=O)[C@H]([C@@H](C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]21
InChIInChI=1S/C29H30N2O9/c1-17(40-29(34)39-16-19-11-13-20(14-12-19)31(35)36)23-25-21-9-6-10-22(37-2)24(21)26(30(25)27(23)32)28(33)38-15-18-7-4-3-5-8-18/h3-5,7-8,11-14,17,21-23,25H,6,9-10,15-16H2,1-2H3/t17-,21+,22-,23-,25-/m1/s1
InChIKeyHWSNAPXVVZLGLN-VQCAUGQLSA-N
MW550.56 g/mol
LogP4.29
Rot. Bonds9

About 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

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 (PubChem CID 10578592) has the molecular formula C29H30N2O9 and a molecular weight of 550.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID10578592
Molecular FormulaC29H30N2O9
Molecular Weight550.56 g/mol
Exact Mass550.20
IUPAC Namebenzyl (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
SMILESCO[C@@H]1CCC[C@H]2C1=C(C(=O)OCc1ccccc1)N1C(=O)[C@H]([C@@H](C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]21
InChIInChI=1S/C29H30N2O9/c1-17(40-29(34)39-16-19-11-13-20(14-12-19)31(35)36)23-25-21-9-6-10-22(37-2)24(21)26(30(25)27(23)32)28(33)38-15-18-7-4-3-5-8-18/h3-5,7-8,11-14,17,21-23,25H,6,9-10,15-16H2,1-2H3/t17-,21+,22-,23-,25-/m1/s1
InChIKeyHWSNAPXVVZLGLN-VQCAUGQLSA-N
XLogP4.29
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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 (6R,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70506763
benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70507877
benzyl (6R,7S)-3-methylsulfonyloxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88718400
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
benzyl (6S,7S)-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-3-propylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70507829
benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88771315
benzyl (6R,7S)-4-diazo-3-ethoxy-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 173424941
(5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154413793
(4-nitrophenyl)methyl (4R,5S,6S)-3-benzylsulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11532870
(4-nitrophenyl)methyl (5S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88729057
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1CCC[C@H]2C1=C(C(=O)OCc1ccccc1)N1C(=O)[C@H]([C@@H](C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is HWSNAPXVVZLGLN-VQCAUGQLSA-N. The full InChI is InChI=1S/C29H30N2O9/c1-17(40-29(34)39-16-19-11-13-20(14-12-19)31(35)36)23-25-21-9-6-10-22(37-2)24(21)26(30(25)27(23)32)28(33)38-15-18-7-4-3-5-8-18/h3-5,7-8,11-14,17,21-23,25H,6,9-10,15-16H2,1-2H3/t17-,21+,22-,23-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 550.56 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10578592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).